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

C18H16FN3OS2 — CID 40640722

IUPACN-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-fluorobenzamide
SMILESC[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccccc3F)c2C#N)C1
InChIInChI=1S/C18H16FN3OS2/c1-10-6-7-11-13(9-20)17(25-15(11)8-10)22-18(24)21-16(23)12-4-2-3-5-14(12)19/h2-5,10H,6-8H2,1H3,(H2,21,22,23,24)/t10-/m1/s1
InChIKeyVWXOUZKNZOZSCL-SNVBAGLBSA-N
MW373.48 g/mol
LogP4.01
Rot. Bonds2

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

N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-fluorobenzamide (PubChem CID 40640722) has the molecular formula C18H16FN3OS2 and a molecular weight of 373.48 g/mol. Its IUPAC name is N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-fluorobenzamide
PubChem CID40640722
Molecular FormulaC18H16FN3OS2
Molecular Weight373.48 g/mol
Exact Mass373.07
IUPAC NameN-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-fluorobenzamide
SMILESC[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccccc3F)c2C#N)C1
InChIInChI=1S/C18H16FN3OS2/c1-10-6-7-11-13(9-20)17(25-15(11)8-10)22-18(24)21-16(23)12-4-2-3-5-14(12)19/h2-5,10H,6-8H2,1H3,(H2,21,22,23,24)/t10-/m1/s1
InChIKeyVWXOUZKNZOZSCL-SNVBAGLBSA-N
XLogP4.01
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]furan-2-carboxamide
CID 812570
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 7864102
N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-3,4-dimethylbenzamide
CID 40647592
2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid
CID 856250
3,5-dichloro-N-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-methoxybenzamide
CID 30401325
2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate
CID 6951830
N-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2,2-dimethylpropanamide
CID 954643
4-cyano-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide
CID 26012833
2-bromo-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide
CID 26020263
2,2,2-trichloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]acetamide
CID 40640709
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
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methoxynaphthalene-2-carboxamide
CID 7321141

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]-2-fluorobenzamide?
The IUPAC name of N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-fluorobenzamide (CID 40640722) is N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-fluorobenzamide?
The canonical SMILES for N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-fluorobenzamide is C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccccc3F)c2C#N)C1.
What is the InChIKey of N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-fluorobenzamide?
The InChIKey is VWXOUZKNZOZSCL-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H16FN3OS2/c1-10-6-7-11-13(9-20)17(25-15(11)8-10)22-18(24)21-16(23)12-4-2-3-5-14(12)19/h2-5,10H,6-8H2,1H3,(H2,21,22,23,24)/t10-/m1/s1.
What are the key properties of N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-fluorobenzamide?
N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-fluorobenzamide has a molecular weight of 373.48 g/mol, XLogP of 4.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 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]-2-fluorobenzamide is sourced from PubChem (CID 40640722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).