1-[(3-chlorobenzoyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea

C15H11ClF3N3OS — CID 3448973

IUPAC1-[(3-chlorobenzoyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESO=C(NNC(=S)Nc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1
InChIInChI=1S/C15H11ClF3N3OS/c16-11-5-1-3-9(7-11)13(23)21-22-14(24)20-12-6-2-4-10(8-12)15(17,18)19/h1-8H,(H,21,23)(H2,20,22,24)
InChIKeyMLQFVHZYYRCHHQ-UHFFFAOYSA-N
MW373.79 g/mol
LogP3.99
Rot. Bonds2

About 1-[(3-chlorobenzoyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[(3-chlorobenzoyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 3448973) has the molecular formula C15H11ClF3N3OS and a molecular weight of 373.79 g/mol. Its IUPAC name is 1-[(3-chlorobenzoyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(3-chlorobenzoyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID3448973
Molecular FormulaC15H11ClF3N3OS
Molecular Weight373.79 g/mol
Exact Mass373.03
IUPAC Name1-[(3-chlorobenzoyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESO=C(NNC(=S)Nc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1
InChIInChI=1S/C15H11ClF3N3OS/c16-11-5-1-3-9(7-11)13(23)21-22-14(24)20-12-6-2-4-10(8-12)15(17,18)19/h1-8H,(H,21,23)(H2,20,22,24)
InChIKeyMLQFVHZYYRCHHQ-UHFFFAOYSA-N
XLogP3.99
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.79
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorobenzoyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(3-chlorobenzoyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 3448973) is 1-[(3-chlorobenzoyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(3-chlorobenzoyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(3-chlorobenzoyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea is O=C(NNC(=S)Nc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorobenzoyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is MLQFVHZYYRCHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3N3OS/c16-11-5-1-3-9(7-11)13(23)21-22-14(24)20-12-6-2-4-10(8-12)15(17,18)19/h1-8H,(H,21,23)(H2,20,22,24).
What are the key properties of 1-[(3-chlorobenzoyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[(3-chlorobenzoyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 373.79 g/mol, XLogP of 3.99, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorobenzoyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 3448973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).