1-amino-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea

C8H7ClF3N3S — CID 737507

IUPAC1-amino-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
SMILESNNC(=S)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C8H7ClF3N3S/c9-5-2-1-4(8(10,11)12)3-6(5)14-7(16)15-13/h1-3H,13H2,(H2,14,15,16)
InChIKeyMXGYRNPXMHSZKJ-UHFFFAOYSA-N
MW269.68 g/mol
LogP2.52
Rot. Bonds1

About 1-amino-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea

1-amino-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea (PubChem CID 737507) has the molecular formula C8H7ClF3N3S and a molecular weight of 269.68 g/mol. Its IUPAC name is 1-amino-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-amino-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
PubChem CID737507
Molecular FormulaC8H7ClF3N3S
Molecular Weight269.68 g/mol
Exact Mass269.00
IUPAC Name1-amino-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
SMILESNNC(=S)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C8H7ClF3N3S/c9-5-2-1-4(8(10,11)12)3-6(5)14-7(16)15-13/h1-3H,13H2,(H2,14,15,16)
InChIKeyMXGYRNPXMHSZKJ-UHFFFAOYSA-N
XLogP2.52
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[2-chloro-5-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-amino-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea (CID 737507) is 1-amino-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-amino-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-amino-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea is NNC(=S)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 1-amino-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea?
The InChIKey is MXGYRNPXMHSZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3N3S/c9-5-2-1-4(8(10,11)12)3-6(5)14-7(16)15-13/h1-3H,13H2,(H2,14,15,16).
What are the key properties of 1-amino-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea?
1-amino-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea has a molecular weight of 269.68 g/mol, XLogP of 2.52, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 737507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).