1-(4-methoxyphenyl)-3-[[(4-methylphenyl)disulfanyl]methyl]urea

C16H18N2O2S2 — CID 18336519

IUPAC1-(4-methoxyphenyl)-3-[[(4-methylphenyl)disulfanyl]methyl]urea
SMILESCOc1ccc(NC(=O)NCSSc2ccc(C)cc2)cc1
InChIInChI=1S/C16H18N2O2S2/c1-12-3-9-15(10-4-12)22-21-11-17-16(19)18-13-5-7-14(20-2)8-6-13/h3-10H,11H2,1-2H3,(H2,17,18,19)
InChIKeyQCNPZUQBJPRDQI-UHFFFAOYSA-N
MW334.47 g/mol
LogP4.52
Rot. Bonds6

About 1-(4-methoxyphenyl)-3-[[(4-methylphenyl)disulfanyl]methyl]urea

1-(4-methoxyphenyl)-3-[[(4-methylphenyl)disulfanyl]methyl]urea (PubChem CID 18336519) has the molecular formula C16H18N2O2S2 and a molecular weight of 334.47 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[[(4-methylphenyl)disulfanyl]methyl]urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[[(4-methylphenyl)disulfanyl]methyl]urea
PubChem CID18336519
Molecular FormulaC16H18N2O2S2
Molecular Weight334.47 g/mol
Exact Mass334.08
IUPAC Name1-(4-methoxyphenyl)-3-[[(4-methylphenyl)disulfanyl]methyl]urea
SMILESCOc1ccc(NC(=O)NCSSc2ccc(C)cc2)cc1
InChIInChI=1S/C16H18N2O2S2/c1-12-3-9-15(10-4-12)22-21-11-17-16(19)18-13-5-7-14(20-2)8-6-13/h3-10H,11H2,1-2H3,(H2,17,18,19)
InChIKeyQCNPZUQBJPRDQI-UHFFFAOYSA-N
XLogP4.52
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-methoxyphenoxy)ethyl]-3-(4-methylphenyl)urea
CID 51244378
1-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)urea
CID 727799
S-(4-methylphenyl) N-(4-methoxyphenyl)carbamothioate
CID 56840073
1-(methoxymethyl)-3-(4-methylphenyl)urea
CID 110675978
1,3-bis(4-methoxyphenyl)urea
CID 139045428
1-(4-methoxyphenyl)-3-[[4-(4-methylphenyl)oxan-4-yl]methyl]urea
CID 75538687
1-(4-methoxyphenyl)-3-(3-methylbutyl)urea
CID 18884814
1-(3,3-dimethylbutyl)-3-(4-methoxyphenyl)urea
CID 21361439
1-[(3,5-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea
CID 23795256
1-(3,4-dimethoxyphenyl)-3-[(4-methylphenoxy)methyl]urea
CID 108892792
1-[2-(methylamino)ethyl]-3-(4-methylphenyl)urea
CID 62659113
S-(4-methylphenyl)sulfanyl 4-methoxybenzenecarbothioate
CID 15469183

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[[(4-methylphenyl)disulfanyl]methyl]urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[[(4-methylphenyl)disulfanyl]methyl]urea (CID 18336519) is 1-(4-methoxyphenyl)-3-[[(4-methylphenyl)disulfanyl]methyl]urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[[(4-methylphenyl)disulfanyl]methyl]urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[[(4-methylphenyl)disulfanyl]methyl]urea is COc1ccc(NC(=O)NCSSc2ccc(C)cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[[(4-methylphenyl)disulfanyl]methyl]urea?
The InChIKey is QCNPZUQBJPRDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S2/c1-12-3-9-15(10-4-12)22-21-11-17-16(19)18-13-5-7-14(20-2)8-6-13/h3-10H,11H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(4-methoxyphenyl)-3-[[(4-methylphenyl)disulfanyl]methyl]urea?
1-(4-methoxyphenyl)-3-[[(4-methylphenyl)disulfanyl]methyl]urea has a molecular weight of 334.47 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[[(4-methylphenyl)disulfanyl]methyl]urea is sourced from PubChem (CID 18336519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).