N-(3-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide

C14H16N4OS — CID 66119749

IUPACN-(3-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)Nc2cccc(C(N)=S)c2)n(C)n1
InChIInChI=1S/C14H16N4OS/c1-3-10-8-12(18(2)17-10)14(19)16-11-6-4-5-9(7-11)13(15)20/h4-8H,3H2,1-2H3,(H2,15,20)(H,16,19)
InChIKeyLIVNLSXSGQEDSG-UHFFFAOYSA-N
MW288.38 g/mol
LogP1.87
Rot. Bonds4

About N-(3-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide

N-(3-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide (PubChem CID 66119749) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is N-(3-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
PubChem CID66119749
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC NameN-(3-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)Nc2cccc(C(N)=S)c2)n(C)n1
InChIInChI=1S/C14H16N4OS/c1-3-10-8-12(18(2)17-10)14(19)16-11-6-4-5-9(7-11)13(15)20/h4-8H,3H2,1-2H3,(H2,15,20)(H,16,19)
InChIKeyLIVNLSXSGQEDSG-UHFFFAOYSA-N
XLogP1.87
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.87
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-(3-acetylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66120934
3-ethyl-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methylpyrazole-5-carboxamide
CID 77113197
3-ethyl-N-[3-(ethylaminomethyl)phenyl]-1-methylpyrazole-5-carboxamide
CID 66121147
N-(3-carbamothioylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742889
3-ethyl-N-[3-[(3-ethyl-1-methylpyrazole-5-carbonyl)-methylamino]phenyl]-1-methylpyrazole-5-carboxamide
CID 138030778
N-(3-carbamothioylphenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 102801518
N-[(4-carbamothioylphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66121907
N-(3-carbamothioylphenyl)-1-methylimidazole-4-carboxamide
CID 107972144
3-(3-carbamothioylphenyl)-1,1-diethylurea
CID 79162256
N-(3-amino-4-methoxyphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66120952
N-(2-aminophenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66119915
[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]urea
CID 66120179

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-(3-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide (CID 66119749) is N-(3-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-(3-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-(3-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide is CCc1cc(C(=O)Nc2cccc(C(N)=S)c2)n(C)n1.
What is the InChIKey of N-(3-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide?
The InChIKey is LIVNLSXSGQEDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-3-10-8-12(18(2)17-10)14(19)16-11-6-4-5-9(7-11)13(15)20/h4-8H,3H2,1-2H3,(H2,15,20)(H,16,19).
What are the key properties of N-(3-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide?
N-(3-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide has a molecular weight of 288.38 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 66119749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).