1-[4-(4-chlorophenyl)sulfanylphenyl]-3-(pyridin-3-ylmethyl)urea

C19H16ClN3OS — CID 66610923

IUPAC1-[4-(4-chlorophenyl)sulfanylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H16ClN3OS/c20-15-3-7-17(8-4-15)25-18-9-5-16(6-10-18)23-19(24)22-13-14-2-1-11-21-12-14/h1-12H,13H2,(H2,22,23,24)
InChIKeyOHYIVPGCZLMTIA-UHFFFAOYSA-N
MW369.88 g/mol
LogP5.21
Rot. Bonds5

About 1-[4-(4-chlorophenyl)sulfanylphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-(4-chlorophenyl)sulfanylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66610923) has the molecular formula C19H16ClN3OS and a molecular weight of 369.88 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)sulfanylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)sulfanylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66610923
Molecular FormulaC19H16ClN3OS
Molecular Weight369.88 g/mol
Exact Mass369.07
IUPAC Name1-[4-(4-chlorophenyl)sulfanylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H16ClN3OS/c20-15-3-7-17(8-4-15)25-18-9-5-16(6-10-18)23-19(24)22-13-14-2-1-11-21-12-14/h1-12H,13H2,(H2,22,23,24)
InChIKeyOHYIVPGCZLMTIA-UHFFFAOYSA-N
XLogP5.21
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.88
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)sulfanylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-(4-chlorophenyl)sulfanylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 66610923) is 1-[4-(4-chlorophenyl)sulfanylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-(4-chlorophenyl)sulfanylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-(4-chlorophenyl)sulfanylphenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(Sc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[4-(4-chlorophenyl)sulfanylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is OHYIVPGCZLMTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3OS/c20-15-3-7-17(8-4-15)25-18-9-5-16(6-10-18)23-19(24)22-13-14-2-1-11-21-12-14/h1-12H,13H2,(H2,22,23,24).
What are the key properties of 1-[4-(4-chlorophenyl)sulfanylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-(4-chlorophenyl)sulfanylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 369.88 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)sulfanylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66610923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).