1-[(4-bromophenyl)sulfonylamino]-3-[2-(trifluoromethyl)phenyl]thiourea

C14H11BrF3N3O2S2 — CID 1294806

IUPAC1-[(4-bromophenyl)sulfonylamino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESO=S(=O)(NNC(=S)Nc1ccccc1C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C14H11BrF3N3O2S2/c15-9-5-7-10(8-6-9)25(22,23)21-20-13(24)19-12-4-2-1-3-11(12)14(16,17)18/h1-8,21H,(H2,19,20,24)
InChIKeyNRJCMZJMQBSMMJ-UHFFFAOYSA-N
MW454.29 g/mol
LogP3.65
Rot. Bonds4

About 1-[(4-bromophenyl)sulfonylamino]-3-[2-(trifluoromethyl)phenyl]thiourea

1-[(4-bromophenyl)sulfonylamino]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 1294806) has the molecular formula C14H11BrF3N3O2S2 and a molecular weight of 454.29 g/mol. Its IUPAC name is 1-[(4-bromophenyl)sulfonylamino]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(4-bromophenyl)sulfonylamino]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID1294806
Molecular FormulaC14H11BrF3N3O2S2
Molecular Weight454.29 g/mol
Exact Mass452.94
IUPAC Name1-[(4-bromophenyl)sulfonylamino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESO=S(=O)(NNC(=S)Nc1ccccc1C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C14H11BrF3N3O2S2/c15-9-5-7-10(8-6-9)25(22,23)21-20-13(24)19-12-4-2-1-3-11(12)14(16,17)18/h1-8,21H,(H2,19,20,24)
InChIKeyNRJCMZJMQBSMMJ-UHFFFAOYSA-N
XLogP3.65
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.29
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(4-bromophenyl)sulfonylamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(4-bromophenyl)sulfonylamino]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 1294806) is 1-[(4-bromophenyl)sulfonylamino]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(4-bromophenyl)sulfonylamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(4-bromophenyl)sulfonylamino]-3-[2-(trifluoromethyl)phenyl]thiourea is O=S(=O)(NNC(=S)Nc1ccccc1C(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)sulfonylamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is NRJCMZJMQBSMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3N3O2S2/c15-9-5-7-10(8-6-9)25(22,23)21-20-13(24)19-12-4-2-1-3-11(12)14(16,17)18/h1-8,21H,(H2,19,20,24).
What are the key properties of 1-[(4-bromophenyl)sulfonylamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[(4-bromophenyl)sulfonylamino]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 454.29 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)sulfonylamino]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 1294806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).