[1-[2-[2-(benzenecarbonothioylsulfanyl)propanoylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;[1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;methane

C47H55N5O5S7 — CID 158053537

IUPAC[1-[2-[2-(benzenecarbonothioylsulfanyl)propanoylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;[1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;methane
SMILESC.CC(SC(=S)c1ccccc1)C(=O)NCCNC(=O)C(C)SC(=S)c1ccccc1.CC(SC(=S)c1ccccc1)C(=O)NCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIInChI=1S/C24H27N3O3S3.C22H24N2O2S4.CH4/c1-17(32-24(31)18-9-5-4-6-10-18)23(28)25-15-16-26-33(29,30)22-14-8-11-19-20(22)12-7-13-21(19)27(2)3;1-15(29-21(27)17-9-5-3-6-10-17)19(25)23-13-14-24-20(26)16(2)30-22(28)18-11-7-4-8-12-18;/h4-14,17,26H,15-16H2,1-3H3,(H,25,28);3-12,15-16H,13-14H2,1-2H3,(H,23,25)(H,24,26);1H4
InChIKeyFJTOHYPZTBJZHE-UHFFFAOYSA-N
MW994.46 g/mol
LogP8.65
Rot. Bonds18

About [1-[2-[2-(benzenecarbonothioylsulfanyl)propanoylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;[1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;methane

[1-[2-[2-(benzenecarbonothioylsulfanyl)propanoylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;[1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;methane (PubChem CID 158053537) has the molecular formula C47H55N5O5S7 and a molecular weight of 994.46 g/mol. Its IUPAC name is [1-[2-[2-(benzenecarbonothioylsulfanyl)propanoylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;[1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;methane.

Molecular Properties

Compound Name[1-[2-[2-(benzenecarbonothioylsulfanyl)propanoylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;[1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;methane
PubChem CID158053537
Molecular FormulaC47H55N5O5S7
Molecular Weight994.46 g/mol
Exact Mass993.22
IUPAC Name[1-[2-[2-(benzenecarbonothioylsulfanyl)propanoylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;[1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;methane
SMILESC.CC(SC(=S)c1ccccc1)C(=O)NCCNC(=O)C(C)SC(=S)c1ccccc1.CC(SC(=S)c1ccccc1)C(=O)NCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIInChI=1S/C24H27N3O3S3.C22H24N2O2S4.CH4/c1-17(32-24(31)18-9-5-4-6-10-18)23(28)25-15-16-26-33(29,30)22-14-8-11-19-20(22)12-7-13-21(19)27(2)3;1-15(29-21(27)17-9-5-3-6-10-17)19(25)23-13-14-24-20(26)16(2)30-22(28)18-11-7-4-8-12-18;/h4-14,17,26H,15-16H2,1-3H3,(H,25,28);3-12,15-16H,13-14H2,1-2H3,(H,23,25)(H,24,26);1H4
InChIKeyFJTOHYPZTBJZHE-UHFFFAOYSA-N
XLogP8.65
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.46
LogP ≤ 58.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [1-[2-[2-(benzenecarbonothioylsulfanyl)propanoylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;[1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;methane with MolForge

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Related Compounds

N-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]-2-methoxyacetamide
CID 23378485
5-(dimethylamino)-N-(2-hydroxyethyl)naphthalene-1-sulfonamide
CID 12910720
5-(dimethylamino)-N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexyl]naphthalene-1-sulfonamide
CID 14008934
5-(dimethylamino)-N-[2-(2-hydroxyethylamino)ethyl]naphthalene-1-sulfonamide
CID 70948428
(Z)-2-[(4-carbamoylphenyl)-diphenylphosphaniumyl]-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]ethenolate
CID 177486372
5-(dimethylamino)-N-(2-oxoethyl)naphthalene-1-sulfonamide
CID 18702175
methyl (2S)-3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-2-methylpropanoate
CID 100613997
propan-2-yl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetate
CID 3852604
N-(4-aminobutyl)-5-(dimethylamino)naphthalene-1-sulfonamide
CID 14656966
[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino] 2,2,2-trifluoroacetate
CID 137395408
tert-butyl 2-amino-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoate
CID 67601202
5-(dimethylamino)-N-(4-nitrososulfanylpentyl)naphthalene-1-sulfonamide
CID 10981814

Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-(benzenecarbonothioylsulfanyl)propanoylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;[1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;methane?
The IUPAC name of [1-[2-[2-(benzenecarbonothioylsulfanyl)propanoylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;[1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;methane (CID 158053537) is [1-[2-[2-(benzenecarbonothioylsulfanyl)propanoylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;[1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;methane.
What is the SMILES notation for [1-[2-[2-(benzenecarbonothioylsulfanyl)propanoylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;[1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;methane?
The canonical SMILES for [1-[2-[2-(benzenecarbonothioylsulfanyl)propanoylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;[1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;methane is C.CC(SC(=S)c1ccccc1)C(=O)NCCNC(=O)C(C)SC(=S)c1ccccc1.CC(SC(=S)c1ccccc1)C(=O)NCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12.
What is the InChIKey of [1-[2-[2-(benzenecarbonothioylsulfanyl)propanoylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;[1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;methane?
The InChIKey is FJTOHYPZTBJZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S3.C22H24N2O2S4.CH4/c1-17(32-24(31)18-9-5-4-6-10-18)23(28)25-15-16-26-33(29,30)22-14-8-11-19-20(22)12-7-13-21(19)27(2)3;1-15(29-21(27)17-9-5-3-6-10-17)19(25)23-13-14-24-20(26)16(2)30-22(28)18-11-7-4-8-12-18;/h4-14,17,26H,15-16H2,1-3H3,(H,25,28);3-12,15-16H,13-14H2,1-2H3,(H,23,25)(H,24,26);1H4.
What are the key properties of [1-[2-[2-(benzenecarbonothioylsulfanyl)propanoylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;[1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;methane?
[1-[2-[2-(benzenecarbonothioylsulfanyl)propanoylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;[1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;methane has a molecular weight of 994.46 g/mol, XLogP of 8.65, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[2-(benzenecarbonothioylsulfanyl)propanoylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;[1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;methane is sourced from PubChem (CID 158053537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).