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

C13H12Cl3N3OS2 — CID 40640709

IUPAC2,2,2-trichloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]acetamide
SMILESC[C@@H]1CCc2c(sc(NC(=S)NC(=O)C(Cl)(Cl)Cl)c2C#N)C1
InChIInChI=1S/C13H12Cl3N3OS2/c1-6-2-3-7-8(5-17)10(22-9(7)4-6)18-12(21)19-11(20)13(14,15)16/h6H,2-4H2,1H3,(H2,18,19,20,21)/t6-/m1/s1
InChIKeySXKZZWIJOKLWPJ-ZCFIWIBFSA-N
MW396.75 g/mol
LogP3.93
Rot. Bonds1

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

2,2,2-trichloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]acetamide (PubChem CID 40640709) has the molecular formula C13H12Cl3N3OS2 and a molecular weight of 396.75 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]acetamide
PubChem CID40640709
Molecular FormulaC13H12Cl3N3OS2
Molecular Weight396.75 g/mol
Exact Mass394.95
IUPAC Name2,2,2-trichloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]acetamide
SMILESC[C@@H]1CCc2c(sc(NC(=S)NC(=O)C(Cl)(Cl)Cl)c2C#N)C1
InChIInChI=1S/C13H12Cl3N3OS2/c1-6-2-3-7-8(5-17)10(22-9(7)4-6)18-12(21)19-11(20)13(14,15)16/h6H,2-4H2,1H3,(H2,18,19,20,21)/t6-/m1/s1
InChIKeySXKZZWIJOKLWPJ-ZCFIWIBFSA-N
XLogP3.93
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.75
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2,2-dimethylpropanamide
CID 954643
2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpropanamide
CID 61266643
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 673484
N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]furan-2-carboxamide
CID 812570
N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-3,4-dimethylbenzamide
CID 40647592
N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-fluorobenzamide
CID 40640722
3,5-dichloro-N-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-methoxybenzamide
CID 30401325
4-chloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide
CID 996368
(2R)-2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 54996206
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(methylamino)propanamide
CID 62639518
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,2-trichloroacetamide
CID 1028271
2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpentanamide
CID 61258227

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]acetamide (CID 40640709) is 2,2,2-trichloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]acetamide is C[C@@H]1CCc2c(sc(NC(=S)NC(=O)C(Cl)(Cl)Cl)c2C#N)C1.
What is the InChIKey of 2,2,2-trichloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]acetamide?
The InChIKey is SXKZZWIJOKLWPJ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C13H12Cl3N3OS2/c1-6-2-3-7-8(5-17)10(22-9(7)4-6)18-12(21)19-11(20)13(14,15)16/h6H,2-4H2,1H3,(H2,18,19,20,21)/t6-/m1/s1.
What are the key properties of 2,2,2-trichloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]acetamide?
2,2,2-trichloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]acetamide has a molecular weight of 396.75 g/mol, XLogP of 3.93, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]acetamide is sourced from PubChem (CID 40640709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).