1-[4-[(4-methoxyphenyl)methylsulfanylamino]phenyl]-3-(pyridin-4-ylmethyl)urea

C21H22N4O2S — CID 142402036

IUPAC1-[4-[(4-methoxyphenyl)methylsulfanylamino]phenyl]-3-(pyridin-4-ylmethyl)urea
SMILESCOc1ccc(CSNc2ccc(NC(=O)NCc3ccncc3)cc2)cc1
InChIInChI=1S/C21H22N4O2S/c1-27-20-8-2-17(3-9-20)15-28-25-19-6-4-18(5-7-19)24-21(26)23-14-16-10-12-22-13-11-16/h2-13,25H,14-15H2,1H3,(H2,23,24,26)
InChIKeyVXWJCQLKPVQPDH-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.67
Rot. Bonds8

About 1-[4-[(4-methoxyphenyl)methylsulfanylamino]phenyl]-3-(pyridin-4-ylmethyl)urea

1-[4-[(4-methoxyphenyl)methylsulfanylamino]phenyl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 142402036) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-[4-[(4-methoxyphenyl)methylsulfanylamino]phenyl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[(4-methoxyphenyl)methylsulfanylamino]phenyl]-3-(pyridin-4-ylmethyl)urea
PubChem CID142402036
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name1-[4-[(4-methoxyphenyl)methylsulfanylamino]phenyl]-3-(pyridin-4-ylmethyl)urea
SMILESCOc1ccc(CSNc2ccc(NC(=O)NCc3ccncc3)cc2)cc1
InChIInChI=1S/C21H22N4O2S/c1-27-20-8-2-17(3-9-20)15-28-25-19-6-4-18(5-7-19)24-21(26)23-14-16-10-12-22-13-11-16/h2-13,25H,14-15H2,1H3,(H2,23,24,26)
InChIKeyVXWJCQLKPVQPDH-UHFFFAOYSA-N
XLogP4.67
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(4-methoxyphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222588
methyl 4-[[(4-methoxyphenyl)carbamoylamino]methyl]benzoate
CID 34667949
1-[(4-methoxyphenyl)methyl]-3-[4-(pyridin-3-ylmethyl)phenyl]urea
CID 156824740
1-[(4-methoxyphenyl)methyl]-3-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]urea
CID 1243878
1-pyridin-4-yl-3-[(4-pyridin-4-yloxyphenyl)methyl]urea
CID 118293299
1-[4-[(3-methoxyphenyl)sulfonylmethyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 157293862
1-(4-formylphenyl)-3-[(4-methoxyphenyl)methyl]urea
CID 156825217
1-[(3,5-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea
CID 23795256
1-[6-(methylamino)naphthalen-2-yl]-3-(pyridin-4-ylmethyl)urea
CID 21454522
1-(4-methoxyphenyl)-3-[[4-(1,3-thiazol-2-yl)phenyl]methyl]urea
CID 54773947
1-[(4-methoxyphenyl)methyl]-3-(4-sulfamoylphenyl)urea
CID 27870188
1-[4-(diethylaminomethyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 166706407

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methoxyphenyl)methylsulfanylamino]phenyl]-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[4-[(4-methoxyphenyl)methylsulfanylamino]phenyl]-3-(pyridin-4-ylmethyl)urea (CID 142402036) is 1-[4-[(4-methoxyphenyl)methylsulfanylamino]phenyl]-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-[(4-methoxyphenyl)methylsulfanylamino]phenyl]-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[4-[(4-methoxyphenyl)methylsulfanylamino]phenyl]-3-(pyridin-4-ylmethyl)urea is COc1ccc(CSNc2ccc(NC(=O)NCc3ccncc3)cc2)cc1.
What is the InChIKey of 1-[4-[(4-methoxyphenyl)methylsulfanylamino]phenyl]-3-(pyridin-4-ylmethyl)urea?
The InChIKey is VXWJCQLKPVQPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-27-20-8-2-17(3-9-20)15-28-25-19-6-4-18(5-7-19)24-21(26)23-14-16-10-12-22-13-11-16/h2-13,25H,14-15H2,1H3,(H2,23,24,26).
What are the key properties of 1-[4-[(4-methoxyphenyl)methylsulfanylamino]phenyl]-3-(pyridin-4-ylmethyl)urea?
1-[4-[(4-methoxyphenyl)methylsulfanylamino]phenyl]-3-(pyridin-4-ylmethyl)urea has a molecular weight of 394.50 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methoxyphenyl)methylsulfanylamino]phenyl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 142402036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).