6-tert-butyl-2-[(3-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H27N3O2S2 — CID 2945702

IUPAC6-tert-butyl-2-[(3-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCC(C(C)(C)C)C3)c1
InChIInChI=1S/C22H27N3O2S2/c1-12-6-5-7-13(10-12)19(27)24-21(28)25-20-17(18(23)26)15-9-8-14(22(2,3)4)11-16(15)29-20/h5-7,10,14H,8-9,11H2,1-4H3,(H2,23,26)(H2,24,25,27,28)
InChIKeyOTIHRFICGJSGPP-UHFFFAOYSA-N
MW429.61 g/mol
LogP4.43
Rot. Bonds3

About 6-tert-butyl-2-[(3-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

6-tert-butyl-2-[(3-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2945702) has the molecular formula C22H27N3O2S2 and a molecular weight of 429.61 g/mol. Its IUPAC name is 6-tert-butyl-2-[(3-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-2-[(3-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2945702
Molecular FormulaC22H27N3O2S2
Molecular Weight429.61 g/mol
Exact Mass429.15
IUPAC Name6-tert-butyl-2-[(3-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCC(C(C)(C)C)C3)c1
InChIInChI=1S/C22H27N3O2S2/c1-12-6-5-7-13(10-12)19(27)24-21(28)25-20-17(18(23)26)15-9-8-14(22(2,3)4)11-16(15)29-20/h5-7,10,14H,8-9,11H2,1-4H3,(H2,23,26)(H2,24,25,27,28)
InChIKeyOTIHRFICGJSGPP-UHFFFAOYSA-N
XLogP4.43
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-tert-butyl-2-[(3-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-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

(6S)-6-tert-butyl-2-[(3,4-dimethylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40836776
(6R)-6-methyl-2-[(3-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1396218
6-tert-butyl-2-[(3-chloro-4-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17109939
6-tert-butyl-2-[(3,4-dichlorobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17115871
(6S)-6-tert-butyl-2-[(4-phenylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40860953
2-[(3-methylbenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5015753
6-tert-butyl-2-[(4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17109947
(6R)-2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 124542342
(6S)-2-benzamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221299
6-tert-butyl-2-[(3-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 22776365
N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-chlorobenzamide
CID 22779594
(6R)-6-tert-butyl-2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40860837

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[(3-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-tert-butyl-2-[(3-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2945702) is 6-tert-butyl-2-[(3-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-tert-butyl-2-[(3-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-tert-butyl-2-[(3-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCC(C(C)(C)C)C3)c1.
What is the InChIKey of 6-tert-butyl-2-[(3-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is OTIHRFICGJSGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S2/c1-12-6-5-7-13(10-12)19(27)24-21(28)25-20-17(18(23)26)15-9-8-14(22(2,3)4)11-16(15)29-20/h5-7,10,14H,8-9,11H2,1-4H3,(H2,23,26)(H2,24,25,27,28).
What are the key properties of 6-tert-butyl-2-[(3-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
6-tert-butyl-2-[(3-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 429.61 g/mol, XLogP of 4.43, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[(3-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2945702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).