1-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylurea

C28H23N3O2S2 — CID 19712284

IUPAC1-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylurea
SMILESCC(Sc1ccc(NC(=O)Nc2ccccc2)cc1)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C28H23N3O2S2/c1-19(27(32)31-23-11-5-7-13-25(23)35-26-14-8-6-12-24(26)31)34-22-17-15-21(16-18-22)30-28(33)29-20-9-3-2-4-10-20/h2-19H,1H3,(H2,29,30,33)
InChIKeyFWJQYNZYZKCLFK-UHFFFAOYSA-N
MW497.65 g/mol
LogP7.64
Rot. Bonds5

About 1-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylurea

1-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylurea (PubChem CID 19712284) has the molecular formula C28H23N3O2S2 and a molecular weight of 497.65 g/mol. Its IUPAC name is 1-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylurea
PubChem CID19712284
Molecular FormulaC28H23N3O2S2
Molecular Weight497.65 g/mol
Exact Mass497.12
IUPAC Name1-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylurea
SMILESCC(Sc1ccc(NC(=O)Nc2ccccc2)cc1)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C28H23N3O2S2/c1-19(27(32)31-23-11-5-7-13-25(23)35-26-14-8-6-12-24(26)31)34-22-17-15-21(16-18-22)30-28(33)29-20-9-3-2-4-10-20/h2-19H,1H3,(H2,29,30,33)
InChIKeyFWJQYNZYZKCLFK-UHFFFAOYSA-N
XLogP7.64
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.65
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylthiourea
CID 19712999
4-oxo-4-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylanilino]butanoic acid
CID 22784623
N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]pentanamide
CID 23095726
2,6-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide
CID 21169133
4-[[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22784579
1-[3-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylthiourea
CID 19318288
3-chloro-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide
CID 21167207
3,4-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide
CID 21169132
N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22784127
N-phenyl-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide
CID 19712373
N-[3-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]naphthalene-2-carboxamide
CID 19318602
2-[4-(phenylcarbamoylamino)phenyl]sulfanyl-N-(4-propan-2-ylphenyl)propanamide
CID 19712403

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylurea?
The IUPAC name of 1-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylurea (CID 19712284) is 1-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylurea?
The canonical SMILES for 1-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylurea is CC(Sc1ccc(NC(=O)Nc2ccccc2)cc1)C(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 1-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylurea?
The InChIKey is FWJQYNZYZKCLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O2S2/c1-19(27(32)31-23-11-5-7-13-25(23)35-26-14-8-6-12-24(26)31)34-22-17-15-21(16-18-22)30-28(33)29-20-9-3-2-4-10-20/h2-19H,1H3,(H2,29,30,33).
What are the key properties of 1-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylurea?
1-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylurea has a molecular weight of 497.65 g/mol, XLogP of 7.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylurea is sourced from PubChem (CID 19712284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).