1-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-naphthalen-1-ylthiourea

C21H19N5S — CID 4772973

IUPAC1-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-naphthalen-1-ylthiourea
SMILESCc1cccc(Cn2cnc(NC(=S)Nc3cccc4ccccc34)n2)c1
InChIInChI=1S/C21H19N5S/c1-15-6-4-7-16(12-15)13-26-14-22-20(25-26)24-21(27)23-19-11-5-9-17-8-2-3-10-18(17)19/h2-12,14H,13H2,1H3,(H2,23,24,25,27)
InChIKeyGETOBJYMFAECMP-UHFFFAOYSA-N
MW373.49 g/mol
LogP4.60
Rot. Bonds4

About 1-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-naphthalen-1-ylthiourea

1-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-naphthalen-1-ylthiourea (PubChem CID 4772973) has the molecular formula C21H19N5S and a molecular weight of 373.49 g/mol. Its IUPAC name is 1-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-naphthalen-1-ylthiourea.

Molecular Properties

Compound Name1-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-naphthalen-1-ylthiourea
PubChem CID4772973
Molecular FormulaC21H19N5S
Molecular Weight373.49 g/mol
Exact Mass373.14
IUPAC Name1-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-naphthalen-1-ylthiourea
SMILESCc1cccc(Cn2cnc(NC(=S)Nc3cccc4ccccc34)n2)c1
InChIInChI=1S/C21H19N5S/c1-15-6-4-7-16(12-15)13-26-14-22-20(25-26)24-21(27)23-19-11-5-9-17-8-2-3-10-18(17)19/h2-12,14H,13H2,1H3,(H2,23,24,25,27)
InChIKeyGETOBJYMFAECMP-UHFFFAOYSA-N
XLogP4.60
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.60
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-ethyl-3-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea
CID 17282112
2-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19521100
N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771721
1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylthiourea
CID 19399245
1-(4,6-dimethyl-2-pyridinyl)-3-naphthalen-1-ylthiourea
CID 971924
2-(1,3-dimethylpyrazol-4-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide
CID 19511893
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylthiourea
CID 19344135
3-(4-chloropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19539613
1-(3,4-dimethylphenyl)-3-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiourea
CID 17298913
N-[(3-methylphenyl)methyl]naphthalen-1-amine
CID 23820233
1-(2-methoxy-5-methylphenyl)-3-naphthalen-1-ylthiourea
CID 971903
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylthiourea
CID 19344180

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-naphthalen-1-ylthiourea?
The IUPAC name of 1-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-naphthalen-1-ylthiourea (CID 4772973) is 1-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-naphthalen-1-ylthiourea.
What is the SMILES notation for 1-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-naphthalen-1-ylthiourea?
The canonical SMILES for 1-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-naphthalen-1-ylthiourea is Cc1cccc(Cn2cnc(NC(=S)Nc3cccc4ccccc34)n2)c1.
What is the InChIKey of 1-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-naphthalen-1-ylthiourea?
The InChIKey is GETOBJYMFAECMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5S/c1-15-6-4-7-16(12-15)13-26-14-22-20(25-26)24-21(27)23-19-11-5-9-17-8-2-3-10-18(17)19/h2-12,14H,13H2,1H3,(H2,23,24,25,27).
What are the key properties of 1-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-naphthalen-1-ylthiourea?
1-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-naphthalen-1-ylthiourea has a molecular weight of 373.49 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-naphthalen-1-ylthiourea is sourced from PubChem (CID 4772973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).