1-[(3-fluorophenyl)methyl]-3-sulfanylurea

C8H9FN2OS — CID 141033956

IUPAC1-[(3-fluorophenyl)methyl]-3-sulfanylurea
SMILESO=C(NS)NCc1cccc(F)c1
InChIInChI=1S/C8H9FN2OS/c9-7-3-1-2-6(4-7)5-10-8(12)11-13/h1-4,13H,5H2,(H2,10,11,12)
InChIKeyZVXVXVVXWIEDHF-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.47
Rot. Bonds2

About 1-[(3-fluorophenyl)methyl]-3-sulfanylurea

1-[(3-fluorophenyl)methyl]-3-sulfanylurea (PubChem CID 141033956) has the molecular formula C8H9FN2OS and a molecular weight of 200.24 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-sulfanylurea.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-sulfanylurea
PubChem CID141033956
Molecular FormulaC8H9FN2OS
Molecular Weight200.24 g/mol
Exact Mass200.04
IUPAC Name1-[(3-fluorophenyl)methyl]-3-sulfanylurea
SMILESO=C(NS)NCc1cccc(F)c1
InChIInChI=1S/C8H9FN2OS/c9-7-3-1-2-6(4-7)5-10-8(12)11-13/h1-4,13H,5H2,(H2,10,11,12)
InChIKeyZVXVXVVXWIEDHF-UHFFFAOYSA-N
XLogP1.47
TPSA41.13 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-sulfanylurea?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-sulfanylurea (CID 141033956) is 1-[(3-fluorophenyl)methyl]-3-sulfanylurea.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-sulfanylurea?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-sulfanylurea is O=C(NS)NCc1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-sulfanylurea?
The InChIKey is ZVXVXVVXWIEDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2OS/c9-7-3-1-2-6(4-7)5-10-8(12)11-13/h1-4,13H,5H2,(H2,10,11,12).
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-sulfanylurea?
1-[(3-fluorophenyl)methyl]-3-sulfanylurea has a molecular weight of 200.24 g/mol, XLogP of 1.47, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-sulfanylurea is sourced from PubChem (CID 141033956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).