1-(3,4-dimethylphenyl)-3-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiourea

C19H21N5S — CID 17298913

IUPAC1-(3,4-dimethylphenyl)-3-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiourea
SMILESCc1ccc(Cn2cnc(NC(=S)Nc3ccc(C)c(C)c3)n2)cc1
InChIInChI=1S/C19H21N5S/c1-13-4-7-16(8-5-13)11-24-12-20-18(23-24)22-19(25)21-17-9-6-14(2)15(3)10-17/h4-10,12H,11H2,1-3H3,(H2,21,22,23,25)
InChIKeyPKPFYTKMDYXKFV-UHFFFAOYSA-N
MW351.48 g/mol
LogP4.06
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-3-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiourea

1-(3,4-dimethylphenyl)-3-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiourea (PubChem CID 17298913) has the molecular formula C19H21N5S and a molecular weight of 351.48 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiourea
PubChem CID17298913
Molecular FormulaC19H21N5S
Molecular Weight351.48 g/mol
Exact Mass351.15
IUPAC Name1-(3,4-dimethylphenyl)-3-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiourea
SMILESCc1ccc(Cn2cnc(NC(=S)Nc3ccc(C)c(C)c3)n2)cc1
InChIInChI=1S/C19H21N5S/c1-13-4-7-16(8-5-13)11-24-12-20-18(23-24)22-19(25)21-17-9-6-14(2)15(3)10-17/h4-10,12H,11H2,1-3H3,(H2,21,22,23,25)
InChIKeyPKPFYTKMDYXKFV-UHFFFAOYSA-N
XLogP4.06
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.06
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

1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(3,4-dimethylphenyl)thiourea
CID 19676742
1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea
CID 4772594
1-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-naphthalen-1-ylthiourea
CID 4772973
N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methanesulfonamide
CID 22771959
1-(2,4-dimethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]urea
CID 39853392
1-(3,4-dimethylphenyl)-3-phenylthiourea
CID 837227
1-[(3,4-dimethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62950906
3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea
CID 8681298
1-ethyl-3-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea
CID 17282112
N-(1-benzyl-1,2,4-triazol-3-yl)-2,5-dimethylbenzenesulfonamide
CID 4775772
1-(3,4-dimethylphenyl)-3-[(E)-[2-[(4-methylphenyl)methyl]-2-azabicyclo[3.1.0]hex-3-en-3-yl]methylideneamino]thiourea
CID 143035141
1-(3,4-dimethylphenyl)-3-[1-(4-methylphenoxy)propan-2-yl]thiourea
CID 133154738

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiourea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiourea (CID 17298913) is 1-(3,4-dimethylphenyl)-3-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiourea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiourea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiourea is Cc1ccc(Cn2cnc(NC(=S)Nc3ccc(C)c(C)c3)n2)cc1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiourea?
The InChIKey is PKPFYTKMDYXKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5S/c1-13-4-7-16(8-5-13)11-24-12-20-18(23-24)22-19(25)21-17-9-6-14(2)15(3)10-17/h4-10,12H,11H2,1-3H3,(H2,21,22,23,25).
What are the key properties of 1-(3,4-dimethylphenyl)-3-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiourea?
1-(3,4-dimethylphenyl)-3-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiourea has a molecular weight of 351.48 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiourea is sourced from PubChem (CID 17298913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).