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

C21H22BrN3OS2 — CID 26020265

IUPAC3-bromo-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide
SMILESCC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3cccc(Br)c3)c2C#N)C1
InChIInChI=1S/C21H22BrN3OS2/c1-21(2,3)13-7-8-15-16(11-23)19(28-17(15)10-13)25-20(27)24-18(26)12-5-4-6-14(22)9-12/h4-6,9,13H,7-8,10H2,1-3H3,(H2,24,25,26,27)/t13-/m1/s1
InChIKeyKISVXHKSURILDZ-CYBMUJFWSA-N
MW476.47 g/mol
LogP5.66
Rot. Bonds2

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

3-bromo-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide (PubChem CID 26020265) has the molecular formula C21H22BrN3OS2 and a molecular weight of 476.47 g/mol. Its IUPAC name is 3-bromo-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide
PubChem CID26020265
Molecular FormulaC21H22BrN3OS2
Molecular Weight476.47 g/mol
Exact Mass475.04
IUPAC Name3-bromo-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide
SMILESCC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3cccc(Br)c3)c2C#N)C1
InChIInChI=1S/C21H22BrN3OS2/c1-21(2,3)13-7-8-15-16(11-23)19(28-17(15)10-13)25-20(27)24-18(26)12-5-4-6-14(22)9-12/h4-6,9,13H,7-8,10H2,1-3H3,(H2,24,25,26,27)/t13-/m1/s1
InChIKeyKISVXHKSURILDZ-CYBMUJFWSA-N
XLogP5.66
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.47
LogP ≤ 55.66
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-[(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]benzamide
CID 40551403
4-tert-butyl-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide
CID 26019165
2-bromo-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide
CID 26020263
5-(4-bromophenyl)-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]furan-2-carboxamide
CID 17317319
5-(4-bromophenyl)-N-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]furan-2-carboxamide
CID 124542292
5-(4-bromophenyl)-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]furan-2-carboxamide
CID 124542291
4-butoxy-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide
CID 17109914
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)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17115854
N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-4-phenylmethoxybenzamide
CID 26020277
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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide (CID 26020265) is 3-bromo-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide is CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3cccc(Br)c3)c2C#N)C1.
What is the InChIKey of 3-bromo-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide?
The InChIKey is KISVXHKSURILDZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22BrN3OS2/c1-21(2,3)13-7-8-15-16(11-23)19(28-17(15)10-13)25-20(27)24-18(26)12-5-4-6-14(22)9-12/h4-6,9,13H,7-8,10H2,1-3H3,(H2,24,25,26,27)/t13-/m1/s1.
What are the key properties of 3-bromo-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide?
3-bromo-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide has a molecular weight of 476.47 g/mol, XLogP of 5.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide is sourced from PubChem (CID 26020265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).