N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]furan-2-carboxamide

C16H15N3O2S2 — CID 812570

IUPACN-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]furan-2-carboxamide
SMILESC[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccco3)c2C#N)C1
InChIInChI=1S/C16H15N3O2S2/c1-9-4-5-10-11(8-17)15(23-13(10)7-9)19-16(22)18-14(20)12-3-2-6-21-12/h2-3,6,9H,4-5,7H2,1H3,(H2,18,19,20,22)/t9-/m1/s1
InChIKeyAHTZTOKJEIRBTO-SECBINFHSA-N
MW345.45 g/mol
LogP3.46
Rot. Bonds2

About N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]furan-2-carboxamide

N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]furan-2-carboxamide (PubChem CID 812570) has the molecular formula C16H15N3O2S2 and a molecular weight of 345.45 g/mol. Its IUPAC name is N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]furan-2-carboxamide
PubChem CID812570
Molecular FormulaC16H15N3O2S2
Molecular Weight345.45 g/mol
Exact Mass345.06
IUPAC NameN-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]furan-2-carboxamide
SMILESC[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccco3)c2C#N)C1
InChIInChI=1S/C16H15N3O2S2/c1-9-4-5-10-11(8-17)15(23-13(10)7-9)19-16(22)18-14(20)12-3-2-6-21-12/h2-3,6,9H,4-5,7H2,1H3,(H2,18,19,20,22)/t9-/m1/s1
InChIKeyAHTZTOKJEIRBTO-SECBINFHSA-N
XLogP3.46
TPSA78.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-fluorobenzamide
CID 40640722
N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-3,4-dimethylbenzamide
CID 40647592
N-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2,2-dimethylpropanamide
CID 954643
2,2,2-trichloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]acetamide
CID 40640709
N-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 3132672
N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 40584733
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium
CID 8919065
3,5-dichloro-N-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-methoxybenzamide
CID 30401325
3,6-dichloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 26020259
(6R)-2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2132678
N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2-phenylethyl)oxamide
CID 45128244
N-[(6S)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 1222621

Frequently Asked Questions

What is the IUPAC name of N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]furan-2-carboxamide (CID 812570) is N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]furan-2-carboxamide is C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccco3)c2C#N)C1.
What is the InChIKey of N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]furan-2-carboxamide?
The InChIKey is AHTZTOKJEIRBTO-SECBINFHSA-N. The full InChI is InChI=1S/C16H15N3O2S2/c1-9-4-5-10-11(8-17)15(23-13(10)7-9)19-16(22)18-14(20)12-3-2-6-21-12/h2-3,6,9H,4-5,7H2,1H3,(H2,18,19,20,22)/t9-/m1/s1.
What are the key properties of N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]furan-2-carboxamide?
N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]furan-2-carboxamide has a molecular weight of 345.45 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 812570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).