N-(1-carbamothioyl-4-ethylcyclohexyl)-1-methylpyrazole-4-carboxamide

C14H22N4OS — CID 61121809

IUPACN-(1-carbamothioyl-4-ethylcyclohexyl)-1-methylpyrazole-4-carboxamide
SMILESCCC1CCC(NC(=O)c2cnn(C)c2)(C(N)=S)CC1
InChIInChI=1S/C14H22N4OS/c1-3-10-4-6-14(7-5-10,13(15)20)17-12(19)11-8-16-18(2)9-11/h8-10H,3-7H2,1-2H3,(H2,15,20)(H,17,19)
InChIKeyROWMTGJCPFEMFY-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.77
Rot. Bonds4

About N-(1-carbamothioyl-4-ethylcyclohexyl)-1-methylpyrazole-4-carboxamide

N-(1-carbamothioyl-4-ethylcyclohexyl)-1-methylpyrazole-4-carboxamide (PubChem CID 61121809) has the molecular formula C14H22N4OS and a molecular weight of 294.42 g/mol. Its IUPAC name is N-(1-carbamothioyl-4-ethylcyclohexyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-carbamothioyl-4-ethylcyclohexyl)-1-methylpyrazole-4-carboxamide
PubChem CID61121809
Molecular FormulaC14H22N4OS
Molecular Weight294.42 g/mol
Exact Mass294.15
IUPAC NameN-(1-carbamothioyl-4-ethylcyclohexyl)-1-methylpyrazole-4-carboxamide
SMILESCCC1CCC(NC(=O)c2cnn(C)c2)(C(N)=S)CC1
InChIInChI=1S/C14H22N4OS/c1-3-10-4-6-14(7-5-10,13(15)20)17-12(19)11-8-16-18(2)9-11/h8-10H,3-7H2,1-2H3,(H2,15,20)(H,17,19)
InChIKeyROWMTGJCPFEMFY-UHFFFAOYSA-N
XLogP1.77
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1-carbamothioyl-4-ethylcyclohexyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(1-carbamothioyl-4-ethylcyclohexyl)-1-methylpyrazole-4-carboxamide (CID 61121809) is N-(1-carbamothioyl-4-ethylcyclohexyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(1-carbamothioyl-4-ethylcyclohexyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(1-carbamothioyl-4-ethylcyclohexyl)-1-methylpyrazole-4-carboxamide is CCC1CCC(NC(=O)c2cnn(C)c2)(C(N)=S)CC1.
What is the InChIKey of N-(1-carbamothioyl-4-ethylcyclohexyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is ROWMTGJCPFEMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4OS/c1-3-10-4-6-14(7-5-10,13(15)20)17-12(19)11-8-16-18(2)9-11/h8-10H,3-7H2,1-2H3,(H2,15,20)(H,17,19).
What are the key properties of N-(1-carbamothioyl-4-ethylcyclohexyl)-1-methylpyrazole-4-carboxamide?
N-(1-carbamothioyl-4-ethylcyclohexyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 294.42 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioyl-4-ethylcyclohexyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 61121809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).