N-(3-carbamothioylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide

C14H16N4OS — CID 28742889

IUPACN-(3-carbamothioylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)Nc1cccc(C(N)=S)c1
InChIInChI=1S/C14H16N4OS/c1-8-12(9(2)18(3)17-8)14(19)16-11-6-4-5-10(7-11)13(15)20/h4-7H,1-3H3,(H2,15,20)(H,16,19)
InChIKeyYJTJSYFUKMEXDM-UHFFFAOYSA-N
MW288.38 g/mol
LogP1.92
Rot. Bonds3

About N-(3-carbamothioylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide

N-(3-carbamothioylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide (PubChem CID 28742889) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is N-(3-carbamothioylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-carbamothioylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
PubChem CID28742889
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC NameN-(3-carbamothioylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)Nc1cccc(C(N)=S)c1
InChIInChI=1S/C14H16N4OS/c1-8-12(9(2)18(3)17-8)14(19)16-11-6-4-5-10(7-11)13(15)20/h4-7H,1-3H3,(H2,15,20)(H,16,19)
InChIKeyYJTJSYFUKMEXDM-UHFFFAOYSA-N
XLogP1.92
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-carbamothioylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3,5-trimethyl-N-phenylpyrazole-4-carboxamide
CID 19281566
N-(3-carbamothioylphenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 102801518
N-(3-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66119749
N-[3-(chloromethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 114293235
2-[3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]phenyl]acetic acid
CID 65345706
N-[3-(butanoylamino)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 87026220
N-(3-acetylphenyl)-5-chloro-1,3-dimethylpyrazole-4-carboxamide
CID 47137762
N-(3-carbamothioylphenyl)-1-methylimidazole-4-carboxamide
CID 107972144
N-(3,4-dimethoxyphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 36763541
N-(3-carbamothioylphenyl)-3,5-dimethylbenzamide
CID 24707336
N-(3-carbamothioylphenyl)-2,6-dichlorobenzamide
CID 29040184
N-[4-(aminomethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742269

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide?
The IUPAC name of N-(3-carbamothioylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide (CID 28742889) is N-(3-carbamothioylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(3-carbamothioylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(3-carbamothioylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide is Cc1nn(C)c(C)c1C(=O)Nc1cccc(C(N)=S)c1.
What is the InChIKey of N-(3-carbamothioylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide?
The InChIKey is YJTJSYFUKMEXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-8-12(9(2)18(3)17-8)14(19)16-11-6-4-5-10(7-11)13(15)20/h4-7H,1-3H3,(H2,15,20)(H,16,19).
What are the key properties of N-(3-carbamothioylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide?
N-(3-carbamothioylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide has a molecular weight of 288.38 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide is sourced from PubChem (CID 28742889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).