1-(2-amino-4-fluorophenyl)-3-(4-chlorothiophen-3-yl)-1-sulfanylurea

C11H9ClFN3OS2 — CID 87459229

IUPAC1-(2-amino-4-fluorophenyl)-3-(4-chlorothiophen-3-yl)-1-sulfanylurea
SMILESNc1cc(F)ccc1N(S)C(=O)Nc1cscc1Cl
InChIInChI=1S/C11H9ClFN3OS2/c12-7-4-19-5-9(7)15-11(17)16(18)10-2-1-6(13)3-8(10)14/h1-5,18H,14H2,(H,15,17)
InChIKeySIAIYYGDRHBMTA-UHFFFAOYSA-N
MW317.80 g/mol
LogP4.01
Rot. Bonds2

About 1-(2-amino-4-fluorophenyl)-3-(4-chlorothiophen-3-yl)-1-sulfanylurea

1-(2-amino-4-fluorophenyl)-3-(4-chlorothiophen-3-yl)-1-sulfanylurea (PubChem CID 87459229) has the molecular formula C11H9ClFN3OS2 and a molecular weight of 317.80 g/mol. Its IUPAC name is 1-(2-amino-4-fluorophenyl)-3-(4-chlorothiophen-3-yl)-1-sulfanylurea.

Molecular Properties

Compound Name1-(2-amino-4-fluorophenyl)-3-(4-chlorothiophen-3-yl)-1-sulfanylurea
PubChem CID87459229
Molecular FormulaC11H9ClFN3OS2
Molecular Weight317.80 g/mol
Exact Mass316.99
IUPAC Name1-(2-amino-4-fluorophenyl)-3-(4-chlorothiophen-3-yl)-1-sulfanylurea
SMILESNc1cc(F)ccc1N(S)C(=O)Nc1cscc1Cl
InChIInChI=1S/C11H9ClFN3OS2/c12-7-4-19-5-9(7)15-11(17)16(18)10-2-1-6(13)3-8(10)14/h1-5,18H,14H2,(H,15,17)
InChIKeySIAIYYGDRHBMTA-UHFFFAOYSA-N
XLogP4.01
TPSA58.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-fluorophenyl)-3-(4-chlorothiophen-3-yl)-1-sulfanylurea?
The IUPAC name of 1-(2-amino-4-fluorophenyl)-3-(4-chlorothiophen-3-yl)-1-sulfanylurea (CID 87459229) is 1-(2-amino-4-fluorophenyl)-3-(4-chlorothiophen-3-yl)-1-sulfanylurea.
What is the SMILES notation for 1-(2-amino-4-fluorophenyl)-3-(4-chlorothiophen-3-yl)-1-sulfanylurea?
The canonical SMILES for 1-(2-amino-4-fluorophenyl)-3-(4-chlorothiophen-3-yl)-1-sulfanylurea is Nc1cc(F)ccc1N(S)C(=O)Nc1cscc1Cl.
What is the InChIKey of 1-(2-amino-4-fluorophenyl)-3-(4-chlorothiophen-3-yl)-1-sulfanylurea?
The InChIKey is SIAIYYGDRHBMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN3OS2/c12-7-4-19-5-9(7)15-11(17)16(18)10-2-1-6(13)3-8(10)14/h1-5,18H,14H2,(H,15,17).
What are the key properties of 1-(2-amino-4-fluorophenyl)-3-(4-chlorothiophen-3-yl)-1-sulfanylurea?
1-(2-amino-4-fluorophenyl)-3-(4-chlorothiophen-3-yl)-1-sulfanylurea has a molecular weight of 317.80 g/mol, XLogP of 4.01, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-fluorophenyl)-3-(4-chlorothiophen-3-yl)-1-sulfanylurea is sourced from PubChem (CID 87459229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).