1-amino-3-(3-chloro-4-fluorophenyl)thiourea

C7H7ClFN3S — CID 4179485

IUPAC1-amino-3-(3-chloro-4-fluorophenyl)thiourea
SMILESNNC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C7H7ClFN3S/c8-5-3-4(1-2-6(5)9)11-7(13)12-10/h1-3H,10H2,(H2,11,12,13)
InChIKeySOAZTUZCAXZNFN-UHFFFAOYSA-N
MW219.67 g/mol
LogP1.64
Rot. Bonds1

About 1-amino-3-(3-chloro-4-fluorophenyl)thiourea

1-amino-3-(3-chloro-4-fluorophenyl)thiourea (PubChem CID 4179485) has the molecular formula C7H7ClFN3S and a molecular weight of 219.67 g/mol. Its IUPAC name is 1-amino-3-(3-chloro-4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-amino-3-(3-chloro-4-fluorophenyl)thiourea
PubChem CID4179485
Molecular FormulaC7H7ClFN3S
Molecular Weight219.67 g/mol
Exact Mass219.00
IUPAC Name1-amino-3-(3-chloro-4-fluorophenyl)thiourea
SMILESNNC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C7H7ClFN3S/c8-5-3-4(1-2-6(5)9)11-7(13)12-10/h1-3H,10H2,(H2,11,12,13)
InChIKeySOAZTUZCAXZNFN-UHFFFAOYSA-N
XLogP1.64
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.67
LogP ≤ 51.64
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-(3-chloro-4-fluorophenyl)thiourea?
The IUPAC name of 1-amino-3-(3-chloro-4-fluorophenyl)thiourea (CID 4179485) is 1-amino-3-(3-chloro-4-fluorophenyl)thiourea.
What is the SMILES notation for 1-amino-3-(3-chloro-4-fluorophenyl)thiourea?
The canonical SMILES for 1-amino-3-(3-chloro-4-fluorophenyl)thiourea is NNC(=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-amino-3-(3-chloro-4-fluorophenyl)thiourea?
The InChIKey is SOAZTUZCAXZNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClFN3S/c8-5-3-4(1-2-6(5)9)11-7(13)12-10/h1-3H,10H2,(H2,11,12,13).
What are the key properties of 1-amino-3-(3-chloro-4-fluorophenyl)thiourea?
1-amino-3-(3-chloro-4-fluorophenyl)thiourea has a molecular weight of 219.67 g/mol, XLogP of 1.64, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3-chloro-4-fluorophenyl)thiourea is sourced from PubChem (CID 4179485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).