N-[(3-aminophenyl)methyl]-N-propan-2-ylthiadiazole-4-carboxamide

C13H16N4OS — CID 65214123

IUPACN-[(3-aminophenyl)methyl]-N-propan-2-ylthiadiazole-4-carboxamide
SMILESCC(C)N(Cc1cccc(N)c1)C(=O)c1csnn1
InChIInChI=1S/C13H16N4OS/c1-9(2)17(13(18)12-8-19-16-15-12)7-10-4-3-5-11(14)6-10/h3-6,8-9H,7,14H2,1-2H3
InChIKeyJJJVAQDHCGLWBS-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.17
Rot. Bonds4

About N-[(3-aminophenyl)methyl]-N-propan-2-ylthiadiazole-4-carboxamide

N-[(3-aminophenyl)methyl]-N-propan-2-ylthiadiazole-4-carboxamide (PubChem CID 65214123) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-N-propan-2-ylthiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-N-propan-2-ylthiadiazole-4-carboxamide
PubChem CID65214123
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC NameN-[(3-aminophenyl)methyl]-N-propan-2-ylthiadiazole-4-carboxamide
SMILESCC(C)N(Cc1cccc(N)c1)C(=O)c1csnn1
InChIInChI=1S/C13H16N4OS/c1-9(2)17(13(18)12-8-19-16-15-12)7-10-4-3-5-11(14)6-10/h3-6,8-9H,7,14H2,1-2H3
InChIKeyJJJVAQDHCGLWBS-UHFFFAOYSA-N
XLogP2.17
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(3-aminophenyl)methyl]-N-propan-2-ylthiadiazole-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

N-[(3-aminophenyl)methyl]-6-methyl-N-propan-2-ylpyridine-3-carboxamide
CID 43460190
N-[(3-aminophenyl)methyl]-4-hydroxy-N-propan-2-ylbenzamide
CID 43460181
N-[(3-aminophenyl)methyl]-4-methyl-N-propan-2-yl-1,3-thiazole-5-carboxamide
CID 43460178
N-propan-2-yl-N-(1,3-thiazol-2-ylmethyl)thiadiazole-4-carboxamide
CID 3602511
N-[(3-aminophenyl)methyl]-N-propan-2-ylpyridazine-4-carboxamide
CID 104669124
N-[(3-aminophenyl)methyl]-3-fluoro-N-propan-2-ylbenzamide
CID 43460200
N-[(3-aminophenyl)methyl]-2,5-dibromo-N-propan-2-ylthiophene-3-carboxamide
CID 107959331
N-[(3-aminophenyl)methyl]-3-bromo-N-propan-2-ylpyridine-2-carboxamide
CID 107516858
N-[1-(3-aminophenyl)ethyl]thiadiazole-4-carboxamide
CID 65214697
1-[(3-aminophenyl)methyl]-3-cyclopropyl-1-propan-2-ylurea
CID 62700032
N-[(3-methylphenyl)methyl]-N-propan-2-ylpyridine-2-carboxamide
CID 50971930
N-[(3-chlorophenyl)methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 63048898

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-N-propan-2-ylthiadiazole-4-carboxamide?
The IUPAC name of N-[(3-aminophenyl)methyl]-N-propan-2-ylthiadiazole-4-carboxamide (CID 65214123) is N-[(3-aminophenyl)methyl]-N-propan-2-ylthiadiazole-4-carboxamide.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-N-propan-2-ylthiadiazole-4-carboxamide?
The canonical SMILES for N-[(3-aminophenyl)methyl]-N-propan-2-ylthiadiazole-4-carboxamide is CC(C)N(Cc1cccc(N)c1)C(=O)c1csnn1.
What is the InChIKey of N-[(3-aminophenyl)methyl]-N-propan-2-ylthiadiazole-4-carboxamide?
The InChIKey is JJJVAQDHCGLWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-9(2)17(13(18)12-8-19-16-15-12)7-10-4-3-5-11(14)6-10/h3-6,8-9H,7,14H2,1-2H3.
What are the key properties of N-[(3-aminophenyl)methyl]-N-propan-2-ylthiadiazole-4-carboxamide?
N-[(3-aminophenyl)methyl]-N-propan-2-ylthiadiazole-4-carboxamide has a molecular weight of 276.37 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminophenyl)methyl]-N-propan-2-ylthiadiazole-4-carboxamide is sourced from PubChem (CID 65214123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).