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

C25H31N3OS2 — CID 26019165

IUPAC4-tert-butyl-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1
InChIInChI=1S/C25H31N3OS2/c1-24(2,3)16-9-7-15(8-10-16)21(29)27-23(30)28-22-19(14-26)18-12-11-17(25(4,5)6)13-20(18)31-22/h7-10,17H,11-13H2,1-6H3,(H2,27,28,29,30)/t17-/m1/s1
InChIKeyDDRSHXKETPMINK-QGZVFWFLSA-N
MW453.68 g/mol
LogP6.20
Rot. Bonds2

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

4-tert-butyl-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide (PubChem CID 26019165) has the molecular formula C25H31N3OS2 and a molecular weight of 453.68 g/mol. Its IUPAC name is 4-tert-butyl-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide
PubChem CID26019165
Molecular FormulaC25H31N3OS2
Molecular Weight453.68 g/mol
Exact Mass453.19
IUPAC Name4-tert-butyl-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1
InChIInChI=1S/C25H31N3OS2/c1-24(2,3)16-9-7-15(8-10-16)21(29)27-23(30)28-22-19(14-26)18-12-11-17(25(4,5)6)13-20(18)31-22/h7-10,17H,11-13H2,1-6H3,(H2,27,28,29,30)/t17-/m1/s1
InChIKeyDDRSHXKETPMINK-QGZVFWFLSA-N
XLogP6.20
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.68
LogP ≤ 56.20
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)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide
CID 40551403
4-butoxy-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide
CID 17109914
N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-chlorobenzamide
CID 22779594
N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-4-phenylmethoxybenzamide
CID 26020277
3-bromo-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide
CID 26020265
2-bromo-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide
CID 26020263
N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]propanamide
CID 26012806
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chlorobenzamide
CID 3533606
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-propan-2-ylbenzamide
CID 4162413
N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17115854
N-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 40860791
5-(4-bromophenyl)-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]furan-2-carboxamide
CID 17317319

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide (CID 26019165) is 4-tert-butyl-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide is CC(C)(C)c1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1.
What is the InChIKey of 4-tert-butyl-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide?
The InChIKey is DDRSHXKETPMINK-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H31N3OS2/c1-24(2,3)16-9-7-15(8-10-16)21(29)27-23(30)28-22-19(14-26)18-12-11-17(25(4,5)6)13-20(18)31-22/h7-10,17H,11-13H2,1-6H3,(H2,27,28,29,30)/t17-/m1/s1.
What are the key properties of 4-tert-butyl-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide?
4-tert-butyl-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide has a molecular weight of 453.68 g/mol, XLogP of 6.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide is sourced from PubChem (CID 26019165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).