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

C14H18N2OS — CID 974474

IUPACN-[(3,4-dimethylphenyl)carbamothioyl]cyclobutanecarboxamide
SMILESCc1ccc(NC(=S)NC(=O)C2CCC2)cc1C
InChIInChI=1S/C14H18N2OS/c1-9-6-7-12(8-10(9)2)15-14(18)16-13(17)11-4-3-5-11/h6-8,11H,3-5H2,1-2H3,(H2,15,16,17,18)
InChIKeyAWJJYONBSJNQOB-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.92
Rot. Bonds2

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

N-[(3,4-dimethylphenyl)carbamothioyl]cyclobutanecarboxamide (PubChem CID 974474) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)carbamothioyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)carbamothioyl]cyclobutanecarboxamide
PubChem CID974474
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC NameN-[(3,4-dimethylphenyl)carbamothioyl]cyclobutanecarboxamide
SMILESCc1ccc(NC(=S)NC(=O)C2CCC2)cc1C
InChIInChI=1S/C14H18N2OS/c1-9-6-7-12(8-10(9)2)15-14(18)16-13(17)11-4-3-5-11/h6-8,11H,3-5H2,1-2H3,(H2,15,16,17,18)
InChIKeyAWJJYONBSJNQOB-UHFFFAOYSA-N
XLogP2.92
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.92
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]cyclobutanecarboxamide?
The IUPAC name of N-[(3,4-dimethylphenyl)carbamothioyl]cyclobutanecarboxamide (CID 974474) is N-[(3,4-dimethylphenyl)carbamothioyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(3,4-dimethylphenyl)carbamothioyl]cyclobutanecarboxamide?
The canonical SMILES for N-[(3,4-dimethylphenyl)carbamothioyl]cyclobutanecarboxamide is Cc1ccc(NC(=S)NC(=O)C2CCC2)cc1C.
What is the InChIKey of N-[(3,4-dimethylphenyl)carbamothioyl]cyclobutanecarboxamide?
The InChIKey is AWJJYONBSJNQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-9-6-7-12(8-10(9)2)15-14(18)16-13(17)11-4-3-5-11/h6-8,11H,3-5H2,1-2H3,(H2,15,16,17,18).
What are the key properties of N-[(3,4-dimethylphenyl)carbamothioyl]cyclobutanecarboxamide?
N-[(3,4-dimethylphenyl)carbamothioyl]cyclobutanecarboxamide has a molecular weight of 262.38 g/mol, XLogP of 2.92, 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]cyclobutanecarboxamide is sourced from PubChem (CID 974474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).