(4-hydroxy-3-methoxyphenyl)methylsulfanylurea

C9H12N2O3S — CID 174594215

IUPAC(4-hydroxy-3-methoxyphenyl)methylsulfanylurea
SMILESCOc1cc(CSNC(N)=O)ccc1O
InChIInChI=1S/C9H12N2O3S/c1-14-8-4-6(2-3-7(8)12)5-15-11-9(10)13/h2-4,12H,5H2,1H3,(H3,10,11,13)
InChIKeyCKTTXZHCPZDQSE-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.22
Rot. Bonds4

About (4-hydroxy-3-methoxyphenyl)methylsulfanylurea

(4-hydroxy-3-methoxyphenyl)methylsulfanylurea (PubChem CID 174594215) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is (4-hydroxy-3-methoxyphenyl)methylsulfanylurea.

Molecular Properties

Compound Name(4-hydroxy-3-methoxyphenyl)methylsulfanylurea
PubChem CID174594215
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name(4-hydroxy-3-methoxyphenyl)methylsulfanylurea
SMILESCOc1cc(CSNC(N)=O)ccc1O
InChIInChI=1S/C9H12N2O3S/c1-14-8-4-6(2-3-7(8)12)5-15-11-9(10)13/h2-4,12H,5H2,1H3,(H3,10,11,13)
InChIKeyCKTTXZHCPZDQSE-UHFFFAOYSA-N
XLogP1.22
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3,4-dimethylphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methylsulfanylcarbamoyloxy]propyl] 2,2-dimethylpropanoate
CID 22507340
5-(4-hydroxy-3-methoxyphenyl)pentanamide
CID 66838422
4-(aminomethyl)-2-methoxyphenol;hydrobromide
CID 68756614
dimethyl (2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methoxy]butanedioate
CID 171933866
4-[(4-hydroxy-3-methoxyphenyl)methylamino]butanamide
CID 60865183
2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate
CID 141474134
(4-hydroxy-3-methoxyphenyl)methyl 2-aminoacetate
CID 175589732
methoxymethyl 2-(4-hydroxy-3-methoxyphenyl)acetate
CID 121224875
2-(4-hydroxy-3-methoxyphenyl)ethylazanium
CID 6927014
4-[(4-hydroxy-3-methoxyphenyl)methoxymethyl]-2-methoxyphenol
CID 22599015
4-(iodomethyl)-2-methoxyphenol
CID 15255516
4-(fluoromethyl)-2-methoxyphenol
CID 84650348

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3-methoxyphenyl)methylsulfanylurea?
The IUPAC name of (4-hydroxy-3-methoxyphenyl)methylsulfanylurea (CID 174594215) is (4-hydroxy-3-methoxyphenyl)methylsulfanylurea.
What is the SMILES notation for (4-hydroxy-3-methoxyphenyl)methylsulfanylurea?
The canonical SMILES for (4-hydroxy-3-methoxyphenyl)methylsulfanylurea is COc1cc(CSNC(N)=O)ccc1O.
What is the InChIKey of (4-hydroxy-3-methoxyphenyl)methylsulfanylurea?
The InChIKey is CKTTXZHCPZDQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-14-8-4-6(2-3-7(8)12)5-15-11-9(10)13/h2-4,12H,5H2,1H3,(H3,10,11,13).
What are the key properties of (4-hydroxy-3-methoxyphenyl)methylsulfanylurea?
(4-hydroxy-3-methoxyphenyl)methylsulfanylurea has a molecular weight of 228.27 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3-methoxyphenyl)methylsulfanylurea is sourced from PubChem (CID 174594215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).