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

C24H18ClF3N6O2S — CID 71487991

IUPAC1-[(2-chloro-4-methylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
SMILESCc1ccc(NC(=S)NC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(Cl)c1
InChIInChI=1S/C24H18ClF3N6O2S/c1-14-2-11-20(19(25)12-14)31-23(37)32-22(35)30-16-5-3-15(4-6-16)21-29-13-34(33-21)17-7-9-18(10-8-17)36-24(26,27)28/h2-13H,1H3,(H3,30,31,32,35,37)
InChIKeyBWYUYERJVUFVMB-UHFFFAOYSA-N
MW546.96 g/mol
LogP6.31
Rot. Bonds5

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

1-[(2-chloro-4-methylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 71487991) has the molecular formula C24H18ClF3N6O2S and a molecular weight of 546.96 g/mol. Its IUPAC name is 1-[(2-chloro-4-methylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-[(2-chloro-4-methylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
PubChem CID71487991
Molecular FormulaC24H18ClF3N6O2S
Molecular Weight546.96 g/mol
Exact Mass546.09
IUPAC Name1-[(2-chloro-4-methylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
SMILESCc1ccc(NC(=S)NC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(Cl)c1
InChIInChI=1S/C24H18ClF3N6O2S/c1-14-2-11-20(19(25)12-14)31-23(37)32-22(35)30-16-5-3-15(4-6-16)21-29-13-34(33-21)17-7-9-18(10-8-17)36-24(26,27)28/h2-13H,1H3,(H3,30,31,32,35,37)
InChIKeyBWYUYERJVUFVMB-UHFFFAOYSA-N
XLogP6.31
TPSA93.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.96
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(2-chloro-4-methylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
The IUPAC name of 1-[(2-chloro-4-methylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 71487991) is 1-[(2-chloro-4-methylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.
What is the SMILES notation for 1-[(2-chloro-4-methylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
The canonical SMILES for 1-[(2-chloro-4-methylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is Cc1ccc(NC(=S)NC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-methylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
The InChIKey is BWYUYERJVUFVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N6O2S/c1-14-2-11-20(19(25)12-14)31-23(37)32-22(35)30-16-5-3-15(4-6-16)21-29-13-34(33-21)17-7-9-18(10-8-17)36-24(26,27)28/h2-13H,1H3,(H3,30,31,32,35,37).
What are the key properties of 1-[(2-chloro-4-methylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
1-[(2-chloro-4-methylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 546.96 g/mol, XLogP of 6.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-methylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 71487991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).