1-N'-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1-N-ethyl-2-nitroethane-1,1-diamine

C11H21N5O2S2 — CID 158056315

IUPAC1-N'-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1-N-ethyl-2-nitroethane-1,1-diamine
SMILESCCNC(C[N+](=O)[O-])NSCc1csc(CN(C)C)n1
InChIInChI=1S/C11H21N5O2S2/c1-4-12-10(5-16(17)18)14-20-8-9-7-19-11(13-9)6-15(2)3/h7,10,12,14H,4-6,8H2,1-3H3
InChIKeyFKCDMGYDANCSEC-UHFFFAOYSA-N
MW319.46 g/mol
LogP1.15
Rot. Bonds10

About 1-N'-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1-N-ethyl-2-nitroethane-1,1-diamine

1-N'-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1-N-ethyl-2-nitroethane-1,1-diamine (PubChem CID 158056315) has the molecular formula C11H21N5O2S2 and a molecular weight of 319.46 g/mol. Its IUPAC name is 1-N'-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1-N-ethyl-2-nitroethane-1,1-diamine.

Molecular Properties

Compound Name1-N'-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1-N-ethyl-2-nitroethane-1,1-diamine
PubChem CID158056315
Molecular FormulaC11H21N5O2S2
Molecular Weight319.46 g/mol
Exact Mass319.11
IUPAC Name1-N'-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1-N-ethyl-2-nitroethane-1,1-diamine
SMILESCCNC(C[N+](=O)[O-])NSCc1csc(CN(C)C)n1
InChIInChI=1S/C11H21N5O2S2/c1-4-12-10(5-16(17)18)14-20-8-9-7-19-11(13-9)6-15(2)3/h7,10,12,14H,4-6,8H2,1-3H3
InChIKeyFKCDMGYDANCSEC-UHFFFAOYSA-N
XLogP1.15
TPSA83.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.46
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenol
CID 129318443
(E)-1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;sulfane
CID 173155448
1-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-N,N-dimethylmethanamine
CID 122628208
N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
CID 57309109
1-N'-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 70363301
1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-(2-methoxyethyl)-2-nitroethene-1,1-diamine
CID 70482832
1-N'-cyclopropyl-1-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70363512
2-[[1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-phenylethanol
CID 70357019
[N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamimidoyl]urea
CID 70552640
methyl 3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propanimidate
CID 54572221
(Z)-1-N-[2-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
CID 88721361
N-ethyl-1-(4-ethyl-1,3-thiazol-2-yl)butan-2-amine
CID 63202023

Frequently Asked Questions

What is the IUPAC name of 1-N'-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1-N-ethyl-2-nitroethane-1,1-diamine?
The IUPAC name of 1-N'-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1-N-ethyl-2-nitroethane-1,1-diamine (CID 158056315) is 1-N'-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1-N-ethyl-2-nitroethane-1,1-diamine.
What is the SMILES notation for 1-N'-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1-N-ethyl-2-nitroethane-1,1-diamine?
The canonical SMILES for 1-N'-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1-N-ethyl-2-nitroethane-1,1-diamine is CCNC(C[N+](=O)[O-])NSCc1csc(CN(C)C)n1.
What is the InChIKey of 1-N'-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1-N-ethyl-2-nitroethane-1,1-diamine?
The InChIKey is FKCDMGYDANCSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5O2S2/c1-4-12-10(5-16(17)18)14-20-8-9-7-19-11(13-9)6-15(2)3/h7,10,12,14H,4-6,8H2,1-3H3.
What are the key properties of 1-N'-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1-N-ethyl-2-nitroethane-1,1-diamine?
1-N'-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1-N-ethyl-2-nitroethane-1,1-diamine has a molecular weight of 319.46 g/mol, XLogP of 1.15, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1-N-ethyl-2-nitroethane-1,1-diamine is sourced from PubChem (CID 158056315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).