1-amino-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea

C14H11ClF3N3O2S2 — CID 90035594

IUPAC1-amino-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea
SMILESNNC(=S)Nc1ccc(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C14H11ClF3N3O2S2/c15-12-6-5-10(7-11(12)14(16,17)18)25(22,23)9-3-1-8(2-4-9)20-13(24)21-19/h1-7H,19H2,(H2,20,21,24)
InChIKeyAVOAYDGOIVBXMW-UHFFFAOYSA-N
MW409.84 g/mol
LogP3.35
Rot. Bonds3

About 1-amino-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea

1-amino-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea (PubChem CID 90035594) has the molecular formula C14H11ClF3N3O2S2 and a molecular weight of 409.84 g/mol. Its IUPAC name is 1-amino-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea.

Molecular Properties

Compound Name1-amino-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea
PubChem CID90035594
Molecular FormulaC14H11ClF3N3O2S2
Molecular Weight409.84 g/mol
Exact Mass408.99
IUPAC Name1-amino-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea
SMILESNNC(=S)Nc1ccc(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C14H11ClF3N3O2S2/c15-12-6-5-10(7-11(12)14(16,17)18)25(22,23)9-3-1-8(2-4-9)20-13(24)21-19/h1-7H,19H2,(H2,20,21,24)
InChIKeyAVOAYDGOIVBXMW-UHFFFAOYSA-N
XLogP3.35
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.84
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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-amino-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea?
The IUPAC name of 1-amino-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea (CID 90035594) is 1-amino-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea.
What is the SMILES notation for 1-amino-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea?
The canonical SMILES for 1-amino-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea is NNC(=S)Nc1ccc(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-amino-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea?
The InChIKey is AVOAYDGOIVBXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3O2S2/c15-12-6-5-10(7-11(12)14(16,17)18)25(22,23)9-3-1-8(2-4-9)20-13(24)21-19/h1-7H,19H2,(H2,20,21,24).
What are the key properties of 1-amino-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea?
1-amino-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea has a molecular weight of 409.84 g/mol, XLogP of 3.35, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea is sourced from PubChem (CID 90035594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).