N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)hexanamide

C15H19N3O2S2 — CID 4632861

IUPACN-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)hexanamide
SMILESCCCCCC(=O)Nn1c(=S)[nH]c2sc3c(c2c1=O)CCC3
InChIInChI=1S/C15H19N3O2S2/c1-2-3-4-8-11(19)17-18-14(20)12-9-6-5-7-10(9)22-13(12)16-15(18)21/h2-8H2,1H3,(H,16,21)(H,17,19)
InChIKeyHEFWQKHYGZLNGW-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.26
Rot. Bonds5

About N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)hexanamide

N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)hexanamide (PubChem CID 4632861) has the molecular formula C15H19N3O2S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)hexanamide.

Molecular Properties

Compound NameN-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)hexanamide
PubChem CID4632861
Molecular FormulaC15H19N3O2S2
Molecular Weight337.47 g/mol
Exact Mass337.09
IUPAC NameN-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)hexanamide
SMILESCCCCCC(=O)Nn1c(=S)[nH]c2sc3c(c2c1=O)CCC3
InChIInChI=1S/C15H19N3O2S2/c1-2-3-4-8-11(19)17-18-14(20)12-9-6-5-7-10(9)22-13(12)16-15(18)21/h2-8H2,1H3,(H,16,21)(H,17,19)
InChIKeyHEFWQKHYGZLNGW-UHFFFAOYSA-N
XLogP3.26
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dichlorophenoxy)-N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)butanamide
CID 17379235
5-methyl-N-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)thiophene-3-carboxamide
CID 4514009
11-(3-ethylpentan-3-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 65039098
3-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 736192
3-hexan-3-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 63546090
3-(2,2-dimethylpropanoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17333965
(2S,3S)-3-methyl-2-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)pentanoic acid
CID 10784213
11-(2-methoxyethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 3792546
3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 812443
11-phenyl-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 743434
4-(2-methylprop-2-enyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-3-one
CID 2257915
11-(4-butan-2-ylphenyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 3306522

Frequently Asked Questions

What is the IUPAC name of N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)hexanamide?
The IUPAC name of N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)hexanamide (CID 4632861) is N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)hexanamide.
What is the SMILES notation for N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)hexanamide?
The canonical SMILES for N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)hexanamide is CCCCCC(=O)Nn1c(=S)[nH]c2sc3c(c2c1=O)CCC3.
What is the InChIKey of N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)hexanamide?
The InChIKey is HEFWQKHYGZLNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S2/c1-2-3-4-8-11(19)17-18-14(20)12-9-6-5-7-10(9)22-13(12)16-15(18)21/h2-8H2,1H3,(H,16,21)(H,17,19).
What are the key properties of N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)hexanamide?
N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)hexanamide has a molecular weight of 337.47 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)hexanamide is sourced from PubChem (CID 4632861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).