1-[(3-chloro-2-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-sulfanylurea

C10H12ClFN2O2S — CID 87459052

IUPAC1-[(3-chloro-2-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-sulfanylurea
SMILESO=C(NCCO)N(S)Cc1cccc(Cl)c1F
InChIInChI=1S/C10H12ClFN2O2S/c11-8-3-1-2-7(9(8)12)6-14(17)10(16)13-4-5-15/h1-3,15,17H,4-6H2,(H,13,16)
InChIKeyZCLCKPPYVPQDNK-UHFFFAOYSA-N
MW278.74 g/mol
LogP1.83
Rot. Bonds4

About 1-[(3-chloro-2-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-sulfanylurea

1-[(3-chloro-2-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-sulfanylurea (PubChem CID 87459052) has the molecular formula C10H12ClFN2O2S and a molecular weight of 278.74 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-sulfanylurea.

Molecular Properties

Compound Name1-[(3-chloro-2-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-sulfanylurea
PubChem CID87459052
Molecular FormulaC10H12ClFN2O2S
Molecular Weight278.74 g/mol
Exact Mass278.03
IUPAC Name1-[(3-chloro-2-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-sulfanylurea
SMILESO=C(NCCO)N(S)Cc1cccc(Cl)c1F
InChIInChI=1S/C10H12ClFN2O2S/c11-8-3-1-2-7(9(8)12)6-14(17)10(16)13-4-5-15/h1-3,15,17H,4-6H2,(H,13,16)
InChIKeyZCLCKPPYVPQDNK-UHFFFAOYSA-N
XLogP1.83
TPSA52.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-sulfanylurea?
The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-sulfanylurea (CID 87459052) is 1-[(3-chloro-2-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-sulfanylurea.
What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-sulfanylurea?
The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-sulfanylurea is O=C(NCCO)N(S)Cc1cccc(Cl)c1F.
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-sulfanylurea?
The InChIKey is ZCLCKPPYVPQDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFN2O2S/c11-8-3-1-2-7(9(8)12)6-14(17)10(16)13-4-5-15/h1-3,15,17H,4-6H2,(H,13,16).
What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-sulfanylurea?
1-[(3-chloro-2-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-sulfanylurea has a molecular weight of 278.74 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-sulfanylurea is sourced from PubChem (CID 87459052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).