1-(3-carbamimidoylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C15H12ClF3N4O — CID 12018527

IUPAC1-(3-carbamimidoylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILES[H]/N=C(\N)c1cccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C15H12ClF3N4O/c16-12-5-4-10(7-11(12)15(17,18)19)23-14(24)22-9-3-1-2-8(6-9)13(20)21/h1-7H,(H3,20,21)(H2,22,23,24)
InChIKeyRDRYFTWEWDCKBN-UHFFFAOYSA-N
MW356.74 g/mol
LogP4.29
Rot. Bonds3

About 1-(3-carbamimidoylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-(3-carbamimidoylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 12018527) has the molecular formula C15H12ClF3N4O and a molecular weight of 356.74 g/mol. Its IUPAC name is 1-(3-carbamimidoylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-carbamimidoylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID12018527
Molecular FormulaC15H12ClF3N4O
Molecular Weight356.74 g/mol
Exact Mass356.07
IUPAC Name1-(3-carbamimidoylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILES[H]/N=C(\N)c1cccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C15H12ClF3N4O/c16-12-5-4-10(7-11(12)15(17,18)19)23-14(24)22-9-3-1-2-8(6-9)13(20)21/h1-7H,(H3,20,21)(H2,22,23,24)
InChIKeyRDRYFTWEWDCKBN-UHFFFAOYSA-N
XLogP4.29
TPSA91.00 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.74
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-carbamimidoylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(3-carbamimidoylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 12018527) is 1-(3-carbamimidoylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(3-carbamimidoylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(3-carbamimidoylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is [H]/N=C(\N)c1cccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of 1-(3-carbamimidoylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is RDRYFTWEWDCKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N4O/c16-12-5-4-10(7-11(12)15(17,18)19)23-14(24)22-9-3-1-2-8(6-9)13(20)21/h1-7H,(H3,20,21)(H2,22,23,24).
What are the key properties of 1-(3-carbamimidoylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-(3-carbamimidoylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 356.74 g/mol, XLogP of 4.29, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbamimidoylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 12018527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).