N-[(4-carbamothioylphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide

C15H18N4OS — CID 66121907

IUPACN-[(4-carbamothioylphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)NCc2ccc(C(N)=S)cc2)n(C)n1
InChIInChI=1S/C15H18N4OS/c1-3-12-8-13(19(2)18-12)15(20)17-9-10-4-6-11(7-5-10)14(16)21/h4-8H,3,9H2,1-2H3,(H2,16,21)(H,17,20)
InChIKeyWHCBEYQSEVICHT-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.55
Rot. Bonds5

About N-[(4-carbamothioylphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide

N-[(4-carbamothioylphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide (PubChem CID 66121907) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is N-[(4-carbamothioylphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-carbamothioylphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
PubChem CID66121907
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC NameN-[(4-carbamothioylphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)NCc2ccc(C(N)=S)cc2)n(C)n1
InChIInChI=1S/C15H18N4OS/c1-3-12-8-13(19(2)18-12)15(20)17-9-10-4-6-11(7-5-10)14(16)21/h4-8H,3,9H2,1-2H3,(H2,16,21)(H,17,20)
InChIKeyWHCBEYQSEVICHT-UHFFFAOYSA-N
XLogP1.55
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]benzoic acid
CID 66121497
N-[[3-(aminomethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66120501
N-[(4-carbamothioylphenyl)methyl]-3-methylimidazole-4-carboxamide
CID 103511000
N-[(4-carbamothioylphenyl)methyl]-2-ethyl-5-methylpyrazole-3-carboxamide
CID 66126547
N-[(3-aminophenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66121298
N-(3-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66119749
3-ethyl-1-methyl-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrazole-5-carboxamide
CID 15008422
N-[(4-carbamothioylphenyl)methyl]-1,3-dimethylpyrazole-4-carboxamide
CID 102801548
N-(2-aminoethyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66120701
[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]urea
CID 66120179
3-ethyl-1-methylpyrazole-5-carboxamide
CID 66119758
1-methyl-3-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxamide
CID 70742885

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamothioylphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[(4-carbamothioylphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide (CID 66121907) is N-[(4-carbamothioylphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(4-carbamothioylphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[(4-carbamothioylphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide is CCc1cc(C(=O)NCc2ccc(C(N)=S)cc2)n(C)n1.
What is the InChIKey of N-[(4-carbamothioylphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The InChIKey is WHCBEYQSEVICHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-3-12-8-13(19(2)18-12)15(20)17-9-10-4-6-11(7-5-10)14(16)21/h4-8H,3,9H2,1-2H3,(H2,16,21)(H,17,20).
What are the key properties of N-[(4-carbamothioylphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
N-[(4-carbamothioylphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide has a molecular weight of 302.40 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamothioylphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 66121907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).