N-[(3,4-dimethylphenyl)carbamothioyl]cyclopentanecarboxamide

C15H20N2OS — CID 934843

IUPACN-[(3,4-dimethylphenyl)carbamothioyl]cyclopentanecarboxamide
SMILESCc1ccc(NC(=S)NC(=O)C2CCCC2)cc1C
InChIInChI=1S/C15H20N2OS/c1-10-7-8-13(9-11(10)2)16-15(19)17-14(18)12-5-3-4-6-12/h7-9,12H,3-6H2,1-2H3,(H2,16,17,18,19)
InChIKeyIHTRDBGVCSXOFT-UHFFFAOYSA-N
MW276.41 g/mol
LogP3.31
Rot. Bonds2

About N-[(3,4-dimethylphenyl)carbamothioyl]cyclopentanecarboxamide

N-[(3,4-dimethylphenyl)carbamothioyl]cyclopentanecarboxamide (PubChem CID 934843) has the molecular formula C15H20N2OS and a molecular weight of 276.41 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)carbamothioyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)carbamothioyl]cyclopentanecarboxamide
PubChem CID934843
Molecular FormulaC15H20N2OS
Molecular Weight276.41 g/mol
Exact Mass276.13
IUPAC NameN-[(3,4-dimethylphenyl)carbamothioyl]cyclopentanecarboxamide
SMILESCc1ccc(NC(=S)NC(=O)C2CCCC2)cc1C
InChIInChI=1S/C15H20N2OS/c1-10-7-8-13(9-11(10)2)16-15(19)17-14(18)12-5-3-4-6-12/h7-9,12H,3-6H2,1-2H3,(H2,16,17,18,19)
InChIKeyIHTRDBGVCSXOFT-UHFFFAOYSA-N
XLogP3.31
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)carbamothioyl]cyclopentanecarboxamide?
The IUPAC name of N-[(3,4-dimethylphenyl)carbamothioyl]cyclopentanecarboxamide (CID 934843) is N-[(3,4-dimethylphenyl)carbamothioyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[(3,4-dimethylphenyl)carbamothioyl]cyclopentanecarboxamide?
The canonical SMILES for N-[(3,4-dimethylphenyl)carbamothioyl]cyclopentanecarboxamide is Cc1ccc(NC(=S)NC(=O)C2CCCC2)cc1C.
What is the InChIKey of N-[(3,4-dimethylphenyl)carbamothioyl]cyclopentanecarboxamide?
The InChIKey is IHTRDBGVCSXOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-10-7-8-13(9-11(10)2)16-15(19)17-14(18)12-5-3-4-6-12/h7-9,12H,3-6H2,1-2H3,(H2,16,17,18,19).
What are the key properties of N-[(3,4-dimethylphenyl)carbamothioyl]cyclopentanecarboxamide?
N-[(3,4-dimethylphenyl)carbamothioyl]cyclopentanecarboxamide has a molecular weight of 276.41 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)carbamothioyl]cyclopentanecarboxamide is sourced from PubChem (CID 934843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).