1-(3,4-dimethylphenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thiourea

C19H29N5S2 — CID 8600224

IUPAC1-(3,4-dimethylphenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thiourea
SMILESCSc1nnc(CCCNC(=S)Nc2ccc(C)c(C)c2)n1CC(C)C
InChIInChI=1S/C19H29N5S2/c1-13(2)12-24-17(22-23-19(24)26-5)7-6-10-20-18(25)21-16-9-8-14(3)15(4)11-16/h8-9,11,13H,6-7,10,12H2,1-5H3,(H2,20,21,25)
InChIKeyQJHZIWYMUKLSQJ-UHFFFAOYSA-N
MW391.61 g/mol
LogP4.19
Rot. Bonds8

About 1-(3,4-dimethylphenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thiourea

1-(3,4-dimethylphenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thiourea (PubChem CID 8600224) has the molecular formula C19H29N5S2 and a molecular weight of 391.61 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thiourea
PubChem CID8600224
Molecular FormulaC19H29N5S2
Molecular Weight391.61 g/mol
Exact Mass391.19
IUPAC Name1-(3,4-dimethylphenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thiourea
SMILESCSc1nnc(CCCNC(=S)Nc2ccc(C)c(C)c2)n1CC(C)C
InChIInChI=1S/C19H29N5S2/c1-13(2)12-24-17(22-23-19(24)26-5)7-6-10-20-18(25)21-16-9-8-14(3)15(4)11-16/h8-9,11,13H,6-7,10,12H2,1-5H3,(H2,20,21,25)
InChIKeyQJHZIWYMUKLSQJ-UHFFFAOYSA-N
XLogP4.19
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.61
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3,4-dimethylphenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thiourea 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-methyl-4-nitrophenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]urea
CID 112840002
3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 78810172
2-(4-methylphenyl)sulfanyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 55391175
5-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1,2-oxazole-3-carboxamide
CID 60601000
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-propan-2-ylbenzamide
CID 60600999
2-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 55391316
3-(3-bromophenyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide
CID 60600956
2-methyl-1-(4-methylpentyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 111943451
1-(3,4-dimethylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 8620147
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 111902859
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-pentylguanidine
CID 111128445
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474991

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thiourea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thiourea (CID 8600224) is 1-(3,4-dimethylphenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thiourea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thiourea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thiourea is CSc1nnc(CCCNC(=S)Nc2ccc(C)c(C)c2)n1CC(C)C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thiourea?
The InChIKey is QJHZIWYMUKLSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5S2/c1-13(2)12-24-17(22-23-19(24)26-5)7-6-10-20-18(25)21-16-9-8-14(3)15(4)11-16/h8-9,11,13H,6-7,10,12H2,1-5H3,(H2,20,21,25).
What are the key properties of 1-(3,4-dimethylphenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thiourea?
1-(3,4-dimethylphenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thiourea has a molecular weight of 391.61 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thiourea is sourced from PubChem (CID 8600224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).