1-(4-methoxyphenyl)-3-[4-(2-sulfanylpropyl)phenyl]urea

C17H20N2O2S — CID 137474747

IUPAC1-(4-methoxyphenyl)-3-[4-(2-sulfanylpropyl)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(CC(C)S)cc2)cc1
InChIInChI=1S/C17H20N2O2S/c1-12(22)11-13-3-5-14(6-4-13)18-17(20)19-15-7-9-16(21-2)10-8-15/h3-10,12,22H,11H2,1-2H3,(H2,18,19,20)
InChIKeyZKZRVXITIKSFDU-UHFFFAOYSA-N
MW316.43 g/mol
LogP4.20
Rot. Bonds5

About 1-(4-methoxyphenyl)-3-[4-(2-sulfanylpropyl)phenyl]urea

1-(4-methoxyphenyl)-3-[4-(2-sulfanylpropyl)phenyl]urea (PubChem CID 137474747) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[4-(2-sulfanylpropyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[4-(2-sulfanylpropyl)phenyl]urea
PubChem CID137474747
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name1-(4-methoxyphenyl)-3-[4-(2-sulfanylpropyl)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(CC(C)S)cc2)cc1
InChIInChI=1S/C17H20N2O2S/c1-12(22)11-13-3-5-14(6-4-13)18-17(20)19-15-7-9-16(21-2)10-8-15/h3-10,12,22H,11H2,1-2H3,(H2,18,19,20)
InChIKeyZKZRVXITIKSFDU-UHFFFAOYSA-N
XLogP4.20
TPSA50.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)propane-2-thiol
CID 63272833
1,3-bis(4-methoxyphenyl)urea
CID 139045428
1-(4-methoxyphenyl)-3-propan-2-ylurea
CID 4616042
1-(4-methoxyphenyl)-3-(2-sulfanylphenyl)urea
CID 108886286
1-(4-methoxyphenyl)-3-(3-methylbutyl)urea
CID 18884814
1-[4-[(1S)-1-aminoethyl]phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 156824997
1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)urea
CID 108866363
[4-[(2S)-2-amino-3-(4-methoxyanilino)-3-oxopropyl]phenyl]boronic acid
CID 169082247
N-[4-[[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]methyl]phenyl]acetamide
CID 23848174
4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate
CID 4248992
1-(4-formylphenyl)-3-[(4-methoxyphenyl)methyl]urea
CID 156825217
(4-methoxyphenyl)carbamothioic S-acid
CID 12725828

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[4-(2-sulfanylpropyl)phenyl]urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[4-(2-sulfanylpropyl)phenyl]urea (CID 137474747) is 1-(4-methoxyphenyl)-3-[4-(2-sulfanylpropyl)phenyl]urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[4-(2-sulfanylpropyl)phenyl]urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[4-(2-sulfanylpropyl)phenyl]urea is COc1ccc(NC(=O)Nc2ccc(CC(C)S)cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[4-(2-sulfanylpropyl)phenyl]urea?
The InChIKey is ZKZRVXITIKSFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-12(22)11-13-3-5-14(6-4-13)18-17(20)19-15-7-9-16(21-2)10-8-15/h3-10,12,22H,11H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(4-methoxyphenyl)-3-[4-(2-sulfanylpropyl)phenyl]urea?
1-(4-methoxyphenyl)-3-[4-(2-sulfanylpropyl)phenyl]urea has a molecular weight of 316.43 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[4-(2-sulfanylpropyl)phenyl]urea is sourced from PubChem (CID 137474747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).