N-[(4-carbamothioylphenyl)methyl]-2-ethyl-5-methylpyrazole-3-carboxamide

C15H18N4OS — CID 66126547

IUPACN-[(4-carbamothioylphenyl)methyl]-2-ethyl-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)NCc1ccc(C(N)=S)cc1
InChIInChI=1S/C15H18N4OS/c1-3-19-13(8-10(2)18-19)15(20)17-9-11-4-6-12(7-5-11)14(16)21/h4-8H,3,9H2,1-2H3,(H2,16,21)(H,17,20)
InChIKeyWDPDSIUFBJABSL-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.78
Rot. Bonds5

About N-[(4-carbamothioylphenyl)methyl]-2-ethyl-5-methylpyrazole-3-carboxamide

N-[(4-carbamothioylphenyl)methyl]-2-ethyl-5-methylpyrazole-3-carboxamide (PubChem CID 66126547) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is N-[(4-carbamothioylphenyl)methyl]-2-ethyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-carbamothioylphenyl)methyl]-2-ethyl-5-methylpyrazole-3-carboxamide
PubChem CID66126547
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC NameN-[(4-carbamothioylphenyl)methyl]-2-ethyl-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)NCc1ccc(C(N)=S)cc1
InChIInChI=1S/C15H18N4OS/c1-3-19-13(8-10(2)18-19)15(20)17-9-11-4-6-12(7-5-11)14(16)21/h4-8H,3,9H2,1-2H3,(H2,16,21)(H,17,20)
InChIKeyWDPDSIUFBJABSL-UHFFFAOYSA-N
XLogP1.78
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 ≤ 51.78
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

N-[(4-carbamothioylphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66121907
[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thiourea
CID 66120897
N-[(4-carbamothioylphenyl)methyl]-3-methylimidazole-4-carboxamide
CID 103511000
N-(2-amino-2-hydroxyiminoethyl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 77113156
ethyl N-[(4-carbamothioylphenyl)methyl]carbamate
CID 62311623
N-[(4-carbamothioylphenyl)methyl]-1,3-dimethylpyrazole-4-carboxamide
CID 102801548
2,5-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]pyrazole-3-carboxamide
CID 87024503
N-(3-amino-3-hydroxyiminopropyl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 77113224
N-(3-carbamothioyl-4-fluorophenyl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 66129104
N-[(4-carbamothioylphenyl)methyl]-3,4-dichlorobenzamide
CID 62311218
N-[(4-carbamothioylphenyl)methyl]-2-(4-methylphenyl)acetamide
CID 62309630
2-[[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]acetyl]amino]acetic acid
CID 66127823

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamothioylphenyl)methyl]-2-ethyl-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(4-carbamothioylphenyl)methyl]-2-ethyl-5-methylpyrazole-3-carboxamide (CID 66126547) is N-[(4-carbamothioylphenyl)methyl]-2-ethyl-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(4-carbamothioylphenyl)methyl]-2-ethyl-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(4-carbamothioylphenyl)methyl]-2-ethyl-5-methylpyrazole-3-carboxamide is CCn1nc(C)cc1C(=O)NCc1ccc(C(N)=S)cc1.
What is the InChIKey of N-[(4-carbamothioylphenyl)methyl]-2-ethyl-5-methylpyrazole-3-carboxamide?
The InChIKey is WDPDSIUFBJABSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-3-19-13(8-10(2)18-19)15(20)17-9-11-4-6-12(7-5-11)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]-2-ethyl-5-methylpyrazole-3-carboxamide?
N-[(4-carbamothioylphenyl)methyl]-2-ethyl-5-methylpyrazole-3-carboxamide has a molecular weight of 302.40 g/mol, XLogP of 1.78, 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]-2-ethyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 66126547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).