[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl] N,N-diethylcarbamodithioate

C19H27N4OS3+ — CID 9311754

IUPAC[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)Sc1nc(C[NH+]2CCOCC2)nc2sc3c(c12)CCC3
InChIInChI=1S/C19H26N4OS3/c1-3-23(4-2)19(25)27-18-16-13-6-5-7-14(13)26-17(16)20-15(21-18)12-22-8-10-24-11-9-22/h3-12H2,1-2H3/p+1
InChIKeyGGSUSIFGTPOTJB-UHFFFAOYSA-O
MW423.65 g/mol
LogP2.31
Rot. Bonds5

About [10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl] N,N-diethylcarbamodithioate

[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl] N,N-diethylcarbamodithioate (PubChem CID 9311754) has the molecular formula C19H27N4OS3+ and a molecular weight of 423.65 g/mol. Its IUPAC name is [10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl] N,N-diethylcarbamodithioate
PubChem CID9311754
Molecular FormulaC19H27N4OS3+
Molecular Weight423.65 g/mol
Exact Mass423.13
IUPAC Name[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)Sc1nc(C[NH+]2CCOCC2)nc2sc3c(c12)CCC3
InChIInChI=1S/C19H26N4OS3/c1-3-23(4-2)19(25)27-18-16-13-6-5-7-14(13)26-17(16)20-15(21-18)12-22-8-10-24-11-9-22/h3-12H2,1-2H3/p+1
InChIKeyGGSUSIFGTPOTJB-UHFFFAOYSA-O
XLogP2.31
TPSA42.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.65
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl] N,N-diethylcarbamodithioate with MolForge

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Related Compounds

ethyl 2-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl]sulfanyl]acetate
CID 9283057
4-[(12-pyrrolidin-1-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)methyl]morpholin-4-ium
CID 2686201
N-(2-morpholin-4-ium-4-ylethyl)-10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9282515
(2R,6R)-2,6-dimethyl-4-[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]morpholine
CID 9211284
4-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
CID 2109712
diethyl-[3-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]propyl]azanium
CID 2500023
N-cyclopropyl-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2442359
methyl 4-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]butanoate
CID 9195746
4-[[12-(2,4-dimethylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium
CID 9195811
4-[[12-[4-(2-methoxyethyl)phenoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium
CID 9112348
4-[[12-(2-chloro-5-methylphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium
CID 2685983
1-[3-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]phenyl]ethanone
CID 9281487

Frequently Asked Questions

What is the IUPAC name of [10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl] N,N-diethylcarbamodithioate?
The IUPAC name of [10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl] N,N-diethylcarbamodithioate (CID 9311754) is [10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl] N,N-diethylcarbamodithioate?
The canonical SMILES for [10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)Sc1nc(C[NH+]2CCOCC2)nc2sc3c(c12)CCC3.
What is the InChIKey of [10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl] N,N-diethylcarbamodithioate?
The InChIKey is GGSUSIFGTPOTJB-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H26N4OS3/c1-3-23(4-2)19(25)27-18-16-13-6-5-7-14(13)26-17(16)20-15(21-18)12-22-8-10-24-11-9-22/h3-12H2,1-2H3/p+1.
What are the key properties of [10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl] N,N-diethylcarbamodithioate?
[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl] N,N-diethylcarbamodithioate has a molecular weight of 423.65 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 9311754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).