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

C22H26ClN3O2S2 — CID 17109939

IUPAC6-tert-butyl-2-[(3-chloro-4-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCC(C(C)(C)C)C3)cc1Cl
InChIInChI=1S/C22H26ClN3O2S2/c1-11-5-6-12(9-15(11)23)19(28)25-21(29)26-20-17(18(24)27)14-8-7-13(22(2,3)4)10-16(14)30-20/h5-6,9,13H,7-8,10H2,1-4H3,(H2,24,27)(H2,25,26,28,29)
InChIKeyLJZDWVUDEUKVQE-UHFFFAOYSA-N
MW464.06 g/mol
LogP5.09
Rot. Bonds3

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

6-tert-butyl-2-[(3-chloro-4-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 17109939) has the molecular formula C22H26ClN3O2S2 and a molecular weight of 464.06 g/mol. Its IUPAC name is 6-tert-butyl-2-[(3-chloro-4-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-2-[(3-chloro-4-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID17109939
Molecular FormulaC22H26ClN3O2S2
Molecular Weight464.06 g/mol
Exact Mass463.12
IUPAC Name6-tert-butyl-2-[(3-chloro-4-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCC(C(C)(C)C)C3)cc1Cl
InChIInChI=1S/C22H26ClN3O2S2/c1-11-5-6-12(9-15(11)23)19(28)25-21(29)26-20-17(18(24)27)14-8-7-13(22(2,3)4)10-16(14)30-20/h5-6,9,13H,7-8,10H2,1-4H3,(H2,24,27)(H2,25,26,28,29)
InChIKeyLJZDWVUDEUKVQE-UHFFFAOYSA-N
XLogP5.09
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.06
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-tert-butyl-2-[(3,4-dichlorobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17115871
(6S)-6-tert-butyl-2-[(3,4-dimethylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40836776
6-tert-butyl-2-[(3-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2945702
(6S)-6-tert-butyl-2-[(4-phenylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40860953
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-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 27528179
(6R)-6-tert-butyl-2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40860837
6-tert-butyl-2-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3477019
(6R)-2-[(4-chlorobenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40571708
N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-chlorobenzamide
CID 22779594
(6S)-2-benzamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221299

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[(3-chloro-4-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-tert-butyl-2-[(3-chloro-4-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 17109939) is 6-tert-butyl-2-[(3-chloro-4-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-tert-butyl-2-[(3-chloro-4-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-tert-butyl-2-[(3-chloro-4-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCC(C(C)(C)C)C3)cc1Cl.
What is the InChIKey of 6-tert-butyl-2-[(3-chloro-4-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is LJZDWVUDEUKVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2S2/c1-11-5-6-12(9-15(11)23)19(28)25-21(29)26-20-17(18(24)27)14-8-7-13(22(2,3)4)10-16(14)30-20/h5-6,9,13H,7-8,10H2,1-4H3,(H2,24,27)(H2,25,26,28,29).
What are the key properties of 6-tert-butyl-2-[(3-chloro-4-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
6-tert-butyl-2-[(3-chloro-4-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 464.06 g/mol, XLogP of 5.09, 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-chloro-4-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 17109939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).