2-[(3,5-dimethylbenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C18H19N3O2S2 — CID 1295315

IUPAC2-[(3,5-dimethylbenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCc1cc(C)cc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCC3)c1
InChIInChI=1S/C18H19N3O2S2/c1-9-6-10(2)8-11(7-9)16(23)20-18(24)21-17-14(15(19)22)12-4-3-5-13(12)25-17/h6-8H,3-5H2,1-2H3,(H2,19,22)(H2,20,21,23,24)
InChIKeyMGNNPRKVMNOPHB-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.08
Rot. Bonds3

About 2-[(3,5-dimethylbenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[(3,5-dimethylbenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 1295315) has the molecular formula C18H19N3O2S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-[(3,5-dimethylbenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(3,5-dimethylbenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID1295315
Molecular FormulaC18H19N3O2S2
Molecular Weight373.50 g/mol
Exact Mass373.09
IUPAC Name2-[(3,5-dimethylbenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCc1cc(C)cc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCC3)c1
InChIInChI=1S/C18H19N3O2S2/c1-9-6-10(2)8-11(7-9)16(23)20-18(24)21-17-14(15(19)22)12-4-3-5-13(12)25-17/h6-8H,3-5H2,1-2H3,(H2,19,22)(H2,20,21,23,24)
InChIKeyMGNNPRKVMNOPHB-UHFFFAOYSA-N
XLogP3.08
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.08
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

2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2533931
2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4504706
2-[(2-methylbenzoyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 21234847
2-[(2,5-diiodobenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4504963
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4504476
2-[(2-phenylacetyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3362077
(6R)-6-methyl-2-[(3-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1396218
2-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17314595
2-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3377803
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 2443460
methyl 2-[(4-methylbenzoyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23964082
2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41242459

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylbenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[(3,5-dimethylbenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 1295315) is 2-[(3,5-dimethylbenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[(3,5-dimethylbenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[(3,5-dimethylbenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is Cc1cc(C)cc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCC3)c1.
What is the InChIKey of 2-[(3,5-dimethylbenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is MGNNPRKVMNOPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S2/c1-9-6-10(2)8-11(7-9)16(23)20-18(24)21-17-14(15(19)22)12-4-3-5-13(12)25-17/h6-8H,3-5H2,1-2H3,(H2,19,22)(H2,20,21,23,24).
What are the key properties of 2-[(3,5-dimethylbenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[(3,5-dimethylbenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 3.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylbenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 1295315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).