1-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-3-[(2-propan-2-ylphenyl)carbamothioyl]urea

C26H26N6OS — CID 89381975

IUPAC1-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-3-[(2-propan-2-ylphenyl)carbamothioyl]urea
SMILESCc1ccc(-n2cnc(-c3ccc(NC(=O)NC(=S)Nc4ccccc4C(C)C)cc3)n2)cc1
InChIInChI=1S/C26H26N6OS/c1-17(2)22-6-4-5-7-23(22)29-26(34)30-25(33)28-20-12-10-19(11-13-20)24-27-16-32(31-24)21-14-8-18(3)9-15-21/h4-17H,1-3H3,(H3,28,29,30,33,34)
InChIKeyBBXVJVQBPSNKIP-UHFFFAOYSA-N
MW470.60 g/mol
LogP5.88
Rot. Bonds5

About 1-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-3-[(2-propan-2-ylphenyl)carbamothioyl]urea

1-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-3-[(2-propan-2-ylphenyl)carbamothioyl]urea (PubChem CID 89381975) has the molecular formula C26H26N6OS and a molecular weight of 470.60 g/mol. Its IUPAC name is 1-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-3-[(2-propan-2-ylphenyl)carbamothioyl]urea.

Molecular Properties

Compound Name1-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-3-[(2-propan-2-ylphenyl)carbamothioyl]urea
PubChem CID89381975
Molecular FormulaC26H26N6OS
Molecular Weight470.60 g/mol
Exact Mass470.19
IUPAC Name1-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-3-[(2-propan-2-ylphenyl)carbamothioyl]urea
SMILESCc1ccc(-n2cnc(-c3ccc(NC(=O)NC(=S)Nc4ccccc4C(C)C)cc3)n2)cc1
InChIInChI=1S/C26H26N6OS/c1-17(2)22-6-4-5-7-23(22)29-26(34)30-25(33)28-20-12-10-19(11-13-20)24-27-16-32(31-24)21-14-8-18(3)9-15-21/h4-17H,1-3H3,(H3,28,29,30,33,34)
InChIKeyBBXVJVQBPSNKIP-UHFFFAOYSA-N
XLogP5.88
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-3-[(2-propan-2-ylphenyl)carbamothioyl]urea?
The IUPAC name of 1-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-3-[(2-propan-2-ylphenyl)carbamothioyl]urea (CID 89381975) is 1-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-3-[(2-propan-2-ylphenyl)carbamothioyl]urea.
What is the SMILES notation for 1-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-3-[(2-propan-2-ylphenyl)carbamothioyl]urea?
The canonical SMILES for 1-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-3-[(2-propan-2-ylphenyl)carbamothioyl]urea is Cc1ccc(-n2cnc(-c3ccc(NC(=O)NC(=S)Nc4ccccc4C(C)C)cc3)n2)cc1.
What is the InChIKey of 1-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-3-[(2-propan-2-ylphenyl)carbamothioyl]urea?
The InChIKey is BBXVJVQBPSNKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6OS/c1-17(2)22-6-4-5-7-23(22)29-26(34)30-25(33)28-20-12-10-19(11-13-20)24-27-16-32(31-24)21-14-8-18(3)9-15-21/h4-17H,1-3H3,(H3,28,29,30,33,34).
What are the key properties of 1-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-3-[(2-propan-2-ylphenyl)carbamothioyl]urea?
1-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-3-[(2-propan-2-ylphenyl)carbamothioyl]urea has a molecular weight of 470.60 g/mol, XLogP of 5.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-3-[(2-propan-2-ylphenyl)carbamothioyl]urea is sourced from PubChem (CID 89381975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).