N-[(3,5-dimethylphenyl)carbamothioyl]cyclopropanecarboxamide

C13H16N2OS — CID 833436

IUPACN-[(3,5-dimethylphenyl)carbamothioyl]cyclopropanecarboxamide
SMILESCc1cc(C)cc(NC(=S)NC(=O)C2CC2)c1
InChIInChI=1S/C13H16N2OS/c1-8-5-9(2)7-11(6-8)14-13(17)15-12(16)10-3-4-10/h5-7,10H,3-4H2,1-2H3,(H2,14,15,16,17)
InChIKeyNVOYRZXIBNYOPS-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.53
Rot. Bonds2

About N-[(3,5-dimethylphenyl)carbamothioyl]cyclopropanecarboxamide

N-[(3,5-dimethylphenyl)carbamothioyl]cyclopropanecarboxamide (PubChem CID 833436) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is N-[(3,5-dimethylphenyl)carbamothioyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(3,5-dimethylphenyl)carbamothioyl]cyclopropanecarboxamide
PubChem CID833436
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC NameN-[(3,5-dimethylphenyl)carbamothioyl]cyclopropanecarboxamide
SMILESCc1cc(C)cc(NC(=S)NC(=O)C2CC2)c1
InChIInChI=1S/C13H16N2OS/c1-8-5-9(2)7-11(6-8)14-13(17)15-12(16)10-3-4-10/h5-7,10H,3-4H2,1-2H3,(H2,14,15,16,17)
InChIKeyNVOYRZXIBNYOPS-UHFFFAOYSA-N
XLogP2.53
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.53
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-[(3,5-dimethylphenyl)carbamothioyl]cyclopropanecarboxamide?
The IUPAC name of N-[(3,5-dimethylphenyl)carbamothioyl]cyclopropanecarboxamide (CID 833436) is N-[(3,5-dimethylphenyl)carbamothioyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(3,5-dimethylphenyl)carbamothioyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(3,5-dimethylphenyl)carbamothioyl]cyclopropanecarboxamide is Cc1cc(C)cc(NC(=S)NC(=O)C2CC2)c1.
What is the InChIKey of N-[(3,5-dimethylphenyl)carbamothioyl]cyclopropanecarboxamide?
The InChIKey is NVOYRZXIBNYOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-8-5-9(2)7-11(6-8)14-13(17)15-12(16)10-3-4-10/h5-7,10H,3-4H2,1-2H3,(H2,14,15,16,17).
What are the key properties of N-[(3,5-dimethylphenyl)carbamothioyl]cyclopropanecarboxamide?
N-[(3,5-dimethylphenyl)carbamothioyl]cyclopropanecarboxamide has a molecular weight of 248.35 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylphenyl)carbamothioyl]cyclopropanecarboxamide is sourced from PubChem (CID 833436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).