1-[4-[(2-cyanophenyl)methylamino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea

C21H19N5OS — CID 135231518

IUPAC1-[4-[(2-cyanophenyl)methylamino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea
SMILESN#Cc1ccccc1CNSc1ccc(NC(=O)NCc2ccncc2)cc1
InChIInChI=1S/C21H19N5OS/c22-13-17-3-1-2-4-18(17)15-25-28-20-7-5-19(6-8-20)26-21(27)24-14-16-9-11-23-12-10-16/h1-12,25H,14-15H2,(H2,24,26,27)
InChIKeyHSQQTJHBQGQFKU-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.07
Rot. Bonds7

About 1-[4-[(2-cyanophenyl)methylamino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea

1-[4-[(2-cyanophenyl)methylamino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 135231518) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is 1-[4-[(2-cyanophenyl)methylamino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[(2-cyanophenyl)methylamino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea
PubChem CID135231518
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name1-[4-[(2-cyanophenyl)methylamino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea
SMILESN#Cc1ccccc1CNSc1ccc(NC(=O)NCc2ccncc2)cc1
InChIInChI=1S/C21H19N5OS/c22-13-17-3-1-2-4-18(17)15-25-28-20-7-5-19(6-8-20)26-21(27)24-14-16-9-11-23-12-10-16/h1-12,25H,14-15H2,(H2,24,26,27)
InChIKeyHSQQTJHBQGQFKU-UHFFFAOYSA-N
XLogP4.07
TPSA89.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.07
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

methyl 3-[[[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfanylamino]methyl]benzoate
CID 135231270
N-phenyl-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135223119
1-(pyridin-4-ylmethyl)-3-(4-pyrrolidin-1-ylsulfanylphenyl)urea
CID 135231531
1-(4-acetylphenyl)-3-(pyridin-4-ylmethyl)urea
CID 971154
1-(pyridin-4-ylmethyl)-3-(4-sulfanylphenyl)urea
CID 135231096
N-(2-phenylethyl)-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135231352
1-[3-cyano-4-(3,5-difluorophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222591
1-[4-[(2-bromophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 171778499
CID 142402002
CID 142402002
1-[4-(methanesulfonamido)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 108875244
N-[(2,6-dichlorophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 171778259
1-[4-[(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfanyl]phenyl]-3-(pyridin-4-ylmethyl)urea;molecular hydrogen;dihydrate
CID 142401990

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-cyanophenyl)methylamino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[4-[(2-cyanophenyl)methylamino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea (CID 135231518) is 1-[4-[(2-cyanophenyl)methylamino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-[(2-cyanophenyl)methylamino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[4-[(2-cyanophenyl)methylamino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea is N#Cc1ccccc1CNSc1ccc(NC(=O)NCc2ccncc2)cc1.
What is the InChIKey of 1-[4-[(2-cyanophenyl)methylamino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea?
The InChIKey is HSQQTJHBQGQFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c22-13-17-3-1-2-4-18(17)15-25-28-20-7-5-19(6-8-20)26-21(27)24-14-16-9-11-23-12-10-16/h1-12,25H,14-15H2,(H2,24,26,27).
What are the key properties of 1-[4-[(2-cyanophenyl)methylamino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea?
1-[4-[(2-cyanophenyl)methylamino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea has a molecular weight of 389.48 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-cyanophenyl)methylamino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 135231518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).