1-tert-butyl-3-(3-chloro-4-hydroxyphenyl)-1-sulfanylurea

C11H15ClN2O2S — CID 87654943

IUPAC1-tert-butyl-3-(3-chloro-4-hydroxyphenyl)-1-sulfanylurea
SMILESCC(C)(C)N(S)C(=O)Nc1ccc(O)c(Cl)c1
InChIInChI=1S/C11H15ClN2O2S/c1-11(2,3)14(17)10(16)13-7-4-5-9(15)8(12)6-7/h4-6,15,17H,1-3H3,(H,13,16)
InChIKeyAQGMXWLBCOGBTF-UHFFFAOYSA-N
MW274.77 g/mol
LogP3.52
Rot. Bonds1

About 1-tert-butyl-3-(3-chloro-4-hydroxyphenyl)-1-sulfanylurea

1-tert-butyl-3-(3-chloro-4-hydroxyphenyl)-1-sulfanylurea (PubChem CID 87654943) has the molecular formula C11H15ClN2O2S and a molecular weight of 274.77 g/mol. Its IUPAC name is 1-tert-butyl-3-(3-chloro-4-hydroxyphenyl)-1-sulfanylurea.

Molecular Properties

Compound Name1-tert-butyl-3-(3-chloro-4-hydroxyphenyl)-1-sulfanylurea
PubChem CID87654943
Molecular FormulaC11H15ClN2O2S
Molecular Weight274.77 g/mol
Exact Mass274.05
IUPAC Name1-tert-butyl-3-(3-chloro-4-hydroxyphenyl)-1-sulfanylurea
SMILESCC(C)(C)N(S)C(=O)Nc1ccc(O)c(Cl)c1
InChIInChI=1S/C11H15ClN2O2S/c1-11(2,3)14(17)10(16)13-7-4-5-9(15)8(12)6-7/h4-6,15,17H,1-3H3,(H,13,16)
InChIKeyAQGMXWLBCOGBTF-UHFFFAOYSA-N
XLogP3.52
TPSA52.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-3-(3-chloro-4-hydroxyphenyl)-1-sulfanylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-(3-chloro-4-hydroxyphenyl)carbamate
CID 18932212
1-(3-chloro-4-hydroxyphenyl)-3-(3,4-dichlorophenyl)urea
CID 64788304
1-(3-chloro-4-hydroxyphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 64787332
1-(3-chloro-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea
CID 10086074
1-tert-butyl-3-(3,4-dichlorophenyl)-1-ethylurea
CID 108866426
ethyl N-(3-chloro-4-hydroxyphenyl)carbamate
CID 64787909
2-chloro-N-(3-chloro-4-hydroxyphenyl)benzamide
CID 5119935
N-(3-chloro-4-hydroxyphenyl)-3-ethylsulfanylpropanamide
CID 75500808
1-(3-chloro-4-hydroxyphenyl)-3-(4-methoxyphenyl)urea
CID 64788507
N-(3-chloro-4-hydroxyphenyl)-2,2,3,3-tetrafluoropropanamide
CID 113368357
1-tert-butylsulfonyl-3-(3,4-dichlorophenyl)-1-methylurea
CID 21414083
N-(3-chloro-4-hydroxyphenyl)-3-ethylthiophene-2-carboxamide
CID 79976267

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3-chloro-4-hydroxyphenyl)-1-sulfanylurea?
The IUPAC name of 1-tert-butyl-3-(3-chloro-4-hydroxyphenyl)-1-sulfanylurea (CID 87654943) is 1-tert-butyl-3-(3-chloro-4-hydroxyphenyl)-1-sulfanylurea.
What is the SMILES notation for 1-tert-butyl-3-(3-chloro-4-hydroxyphenyl)-1-sulfanylurea?
The canonical SMILES for 1-tert-butyl-3-(3-chloro-4-hydroxyphenyl)-1-sulfanylurea is CC(C)(C)N(S)C(=O)Nc1ccc(O)c(Cl)c1.
What is the InChIKey of 1-tert-butyl-3-(3-chloro-4-hydroxyphenyl)-1-sulfanylurea?
The InChIKey is AQGMXWLBCOGBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2S/c1-11(2,3)14(17)10(16)13-7-4-5-9(15)8(12)6-7/h4-6,15,17H,1-3H3,(H,13,16).
What are the key properties of 1-tert-butyl-3-(3-chloro-4-hydroxyphenyl)-1-sulfanylurea?
1-tert-butyl-3-(3-chloro-4-hydroxyphenyl)-1-sulfanylurea has a molecular weight of 274.77 g/mol, XLogP of 3.52, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(3-chloro-4-hydroxyphenyl)-1-sulfanylurea is sourced from PubChem (CID 87654943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).