1-amino-3-(2,6-dichloro-4-fluorophenyl)thiourea

C7H6Cl2FN3S — CID 83077833

IUPAC1-amino-3-(2,6-dichloro-4-fluorophenyl)thiourea
SMILESNNC(=S)Nc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C7H6Cl2FN3S/c8-4-1-3(10)2-5(9)6(4)12-7(14)13-11/h1-2H,11H2,(H2,12,13,14)
InChIKeyWTSSRLMHUBUHOG-UHFFFAOYSA-N
MW254.12 g/mol
LogP2.29
Rot. Bonds1

About 1-amino-3-(2,6-dichloro-4-fluorophenyl)thiourea

1-amino-3-(2,6-dichloro-4-fluorophenyl)thiourea (PubChem CID 83077833) has the molecular formula C7H6Cl2FN3S and a molecular weight of 254.12 g/mol. Its IUPAC name is 1-amino-3-(2,6-dichloro-4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-amino-3-(2,6-dichloro-4-fluorophenyl)thiourea
PubChem CID83077833
Molecular FormulaC7H6Cl2FN3S
Molecular Weight254.12 g/mol
Exact Mass252.96
IUPAC Name1-amino-3-(2,6-dichloro-4-fluorophenyl)thiourea
SMILESNNC(=S)Nc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C7H6Cl2FN3S/c8-4-1-3(10)2-5(9)6(4)12-7(14)13-11/h1-2H,11H2,(H2,12,13,14)
InChIKeyWTSSRLMHUBUHOG-UHFFFAOYSA-N
XLogP2.29
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.12
LogP ≤ 52.29
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-(2,6-dichloro-4-fluorophenyl)thiourea?
The IUPAC name of 1-amino-3-(2,6-dichloro-4-fluorophenyl)thiourea (CID 83077833) is 1-amino-3-(2,6-dichloro-4-fluorophenyl)thiourea.
What is the SMILES notation for 1-amino-3-(2,6-dichloro-4-fluorophenyl)thiourea?
The canonical SMILES for 1-amino-3-(2,6-dichloro-4-fluorophenyl)thiourea is NNC(=S)Nc1c(Cl)cc(F)cc1Cl.
What is the InChIKey of 1-amino-3-(2,6-dichloro-4-fluorophenyl)thiourea?
The InChIKey is WTSSRLMHUBUHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2FN3S/c8-4-1-3(10)2-5(9)6(4)12-7(14)13-11/h1-2H,11H2,(H2,12,13,14).
What are the key properties of 1-amino-3-(2,6-dichloro-4-fluorophenyl)thiourea?
1-amino-3-(2,6-dichloro-4-fluorophenyl)thiourea has a molecular weight of 254.12 g/mol, XLogP of 2.29, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2,6-dichloro-4-fluorophenyl)thiourea is sourced from PubChem (CID 83077833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).