1-(3-chloro-2-hydroxyphenyl)-1-sulfanyl-3-(2,4,4-trimethylpentan-2-yl)urea

C15H23ClN2O2S — CID 87656129

IUPAC1-(3-chloro-2-hydroxyphenyl)-1-sulfanyl-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCC(C)(C)CC(C)(C)NC(=O)N(S)c1cccc(Cl)c1O
InChIInChI=1S/C15H23ClN2O2S/c1-14(2,3)9-15(4,5)17-13(20)18(21)11-8-6-7-10(16)12(11)19/h6-8,19,21H,9H2,1-5H3,(H,17,20)
InChIKeySEGXDUYTCDMJSR-UHFFFAOYSA-N
MW330.88 g/mol
LogP4.62
Rot. Bonds3

About 1-(3-chloro-2-hydroxyphenyl)-1-sulfanyl-3-(2,4,4-trimethylpentan-2-yl)urea

1-(3-chloro-2-hydroxyphenyl)-1-sulfanyl-3-(2,4,4-trimethylpentan-2-yl)urea (PubChem CID 87656129) has the molecular formula C15H23ClN2O2S and a molecular weight of 330.88 g/mol. Its IUPAC name is 1-(3-chloro-2-hydroxyphenyl)-1-sulfanyl-3-(2,4,4-trimethylpentan-2-yl)urea.

Molecular Properties

Compound Name1-(3-chloro-2-hydroxyphenyl)-1-sulfanyl-3-(2,4,4-trimethylpentan-2-yl)urea
PubChem CID87656129
Molecular FormulaC15H23ClN2O2S
Molecular Weight330.88 g/mol
Exact Mass330.12
IUPAC Name1-(3-chloro-2-hydroxyphenyl)-1-sulfanyl-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCC(C)(C)CC(C)(C)NC(=O)N(S)c1cccc(Cl)c1O
InChIInChI=1S/C15H23ClN2O2S/c1-14(2,3)9-15(4,5)17-13(20)18(21)11-8-6-7-10(16)12(11)19/h6-8,19,21H,9H2,1-5H3,(H,17,20)
InChIKeySEGXDUYTCDMJSR-UHFFFAOYSA-N
XLogP4.62
TPSA52.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 54.62
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-hydroxyphenyl)-1-sulfanyl-3-(2,4,4-trimethylpentan-2-yl)urea?
The IUPAC name of 1-(3-chloro-2-hydroxyphenyl)-1-sulfanyl-3-(2,4,4-trimethylpentan-2-yl)urea (CID 87656129) is 1-(3-chloro-2-hydroxyphenyl)-1-sulfanyl-3-(2,4,4-trimethylpentan-2-yl)urea.
What is the SMILES notation for 1-(3-chloro-2-hydroxyphenyl)-1-sulfanyl-3-(2,4,4-trimethylpentan-2-yl)urea?
The canonical SMILES for 1-(3-chloro-2-hydroxyphenyl)-1-sulfanyl-3-(2,4,4-trimethylpentan-2-yl)urea is CC(C)(C)CC(C)(C)NC(=O)N(S)c1cccc(Cl)c1O.
What is the InChIKey of 1-(3-chloro-2-hydroxyphenyl)-1-sulfanyl-3-(2,4,4-trimethylpentan-2-yl)urea?
The InChIKey is SEGXDUYTCDMJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2S/c1-14(2,3)9-15(4,5)17-13(20)18(21)11-8-6-7-10(16)12(11)19/h6-8,19,21H,9H2,1-5H3,(H,17,20).
What are the key properties of 1-(3-chloro-2-hydroxyphenyl)-1-sulfanyl-3-(2,4,4-trimethylpentan-2-yl)urea?
1-(3-chloro-2-hydroxyphenyl)-1-sulfanyl-3-(2,4,4-trimethylpentan-2-yl)urea has a molecular weight of 330.88 g/mol, XLogP of 4.62, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-hydroxyphenyl)-1-sulfanyl-3-(2,4,4-trimethylpentan-2-yl)urea is sourced from PubChem (CID 87656129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).