2-methyl-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide

C18H19N5OS — CID 17099668

IUPAC2-methyl-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide
SMILESCc1ccc(-n2nc3ccc(NC(=S)NC(=O)C(C)C)cc3n2)cc1
InChIInChI=1S/C18H19N5OS/c1-11(2)17(24)20-18(25)19-13-6-9-15-16(10-13)22-23(21-15)14-7-4-12(3)5-8-14/h4-11H,1-3H3,(H2,19,20,24,25)
InChIKeyMILLEFQCXQHMNP-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.20
Rot. Bonds3

About 2-methyl-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide

2-methyl-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide (PubChem CID 17099668) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is 2-methyl-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide
PubChem CID17099668
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name2-methyl-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide
SMILESCc1ccc(-n2nc3ccc(NC(=S)NC(=O)C(C)C)cc3n2)cc1
InChIInChI=1S/C18H19N5OS/c1-11(2)17(24)20-18(25)19-13-6-9-15-16(10-13)22-23(21-15)14-7-4-12(3)5-8-14/h4-11H,1-3H3,(H2,19,20,24,25)
InChIKeyMILLEFQCXQHMNP-UHFFFAOYSA-N
XLogP3.20
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methyl-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide 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-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-methylpropanamide
CID 17100401
3,5-dimethoxy-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 1276112
3-methyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]butanamide
CID 807150
N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-2-nitrobenzamide
CID 1339443
2,4-dimethyl-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide
CID 3470943
4-chloro-N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 3521330
N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-propan-2-yloxybenzamide
CID 17219724
2-(2,4-dichlorophenoxy)-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide
CID 5124956
N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113608
2,3,5,6-tetrafluoro-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide
CID 17115212
(E)-N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 17219741
1-[2-(4-chlorophenyl)benzotriazol-5-yl]-3-methylthiourea
CID 163367313

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide?
The IUPAC name of 2-methyl-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide (CID 17099668) is 2-methyl-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide.
What is the SMILES notation for 2-methyl-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide?
The canonical SMILES for 2-methyl-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide is Cc1ccc(-n2nc3ccc(NC(=S)NC(=O)C(C)C)cc3n2)cc1.
What is the InChIKey of 2-methyl-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide?
The InChIKey is MILLEFQCXQHMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-11(2)17(24)20-18(25)19-13-6-9-15-16(10-13)22-23(21-15)14-7-4-12(3)5-8-14/h4-11H,1-3H3,(H2,19,20,24,25).
What are the key properties of 2-methyl-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide?
2-methyl-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide has a molecular weight of 353.45 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide is sourced from PubChem (CID 17099668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).