1-(4,4-diethoxybutyl)-3-(4-methylsulfanylphenyl)urea

C16H26N2O3S — CID 3808672

IUPAC1-(4,4-diethoxybutyl)-3-(4-methylsulfanylphenyl)urea
SMILESCCOC(CCCNC(=O)Nc1ccc(SC)cc1)OCC
InChIInChI=1S/C16H26N2O3S/c1-4-20-15(21-5-2)7-6-12-17-16(19)18-13-8-10-14(22-3)11-9-13/h8-11,15H,4-7,12H2,1-3H3,(H2,17,18,19)
InChIKeyCWWQPOMPSJZJQZ-UHFFFAOYSA-N
MW326.46 g/mol
LogP3.71
Rot. Bonds10

About 1-(4,4-diethoxybutyl)-3-(4-methylsulfanylphenyl)urea

1-(4,4-diethoxybutyl)-3-(4-methylsulfanylphenyl)urea (PubChem CID 3808672) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is 1-(4,4-diethoxybutyl)-3-(4-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-(4,4-diethoxybutyl)-3-(4-methylsulfanylphenyl)urea
PubChem CID3808672
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Name1-(4,4-diethoxybutyl)-3-(4-methylsulfanylphenyl)urea
SMILESCCOC(CCCNC(=O)Nc1ccc(SC)cc1)OCC
InChIInChI=1S/C16H26N2O3S/c1-4-20-15(21-5-2)7-6-12-17-16(19)18-13-8-10-14(22-3)11-9-13/h8-11,15H,4-7,12H2,1-3H3,(H2,17,18,19)
InChIKeyCWWQPOMPSJZJQZ-UHFFFAOYSA-N
XLogP3.71
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(4,4-diethoxybutyl)-3-(4-methylsulfanylphenyl)urea 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

1-(4-methylsulfanylphenyl)-3-pentylurea
CID 21064485
ethyl 4-[(4-methylsulfanylphenyl)carbamoylamino]butanoate
CID 3705262
1-(2-methoxyethyl)-3-(4-methylsulfanylphenyl)urea
CID 47033133
methyl 4-(4,4-diethoxybutylcarbamothioylamino)benzoate
CID 3310336
1-(4,4-diethoxybutyl)-3-[4-(diethylamino)phenyl]thiourea
CID 3854982
2-methoxy-3-[(4-methylsulfanylphenyl)carbamoylamino]propanoic acid
CID 114144566
1-[(2S)-butan-2-yl]-3-(4-methylsulfanylphenyl)urea
CID 51945610
1-ethyl-3-[4-[4-(ethylcarbamoylamino)phenyl]sulfanylphenyl]urea
CID 27276347
2-methyl-5-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid
CID 104686088
3-methoxy-4-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 103158329
N-(4,4-diethoxybutyl)-2-hydroxyacetamide
CID 89285758
N-ethyl-4-[(4-methylsulfanylbenzoyl)amino]benzamide
CID 78892378

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-diethoxybutyl)-3-(4-methylsulfanylphenyl)urea?
The IUPAC name of 1-(4,4-diethoxybutyl)-3-(4-methylsulfanylphenyl)urea (CID 3808672) is 1-(4,4-diethoxybutyl)-3-(4-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-(4,4-diethoxybutyl)-3-(4-methylsulfanylphenyl)urea?
The canonical SMILES for 1-(4,4-diethoxybutyl)-3-(4-methylsulfanylphenyl)urea is CCOC(CCCNC(=O)Nc1ccc(SC)cc1)OCC.
What is the InChIKey of 1-(4,4-diethoxybutyl)-3-(4-methylsulfanylphenyl)urea?
The InChIKey is CWWQPOMPSJZJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-4-20-15(21-5-2)7-6-12-17-16(19)18-13-8-10-14(22-3)11-9-13/h8-11,15H,4-7,12H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-(4,4-diethoxybutyl)-3-(4-methylsulfanylphenyl)urea?
1-(4,4-diethoxybutyl)-3-(4-methylsulfanylphenyl)urea has a molecular weight of 326.46 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-diethoxybutyl)-3-(4-methylsulfanylphenyl)urea is sourced from PubChem (CID 3808672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).