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

C28H23N3OS3 — CID 19318288

IUPAC1-[3-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylthiourea
SMILESCC(Sc1cccc(NC(=S)Nc2ccccc2)c1)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C28H23N3OS3/c1-19(27(32)31-23-14-5-7-16-25(23)35-26-17-8-6-15-24(26)31)34-22-13-9-12-21(18-22)30-28(33)29-20-10-3-2-4-11-20/h2-19H,1H3,(H2,29,30,33)
InChIKeyVDQQQEKJVPTKJV-UHFFFAOYSA-N
MW513.71 g/mol
LogP7.81
Rot. Bonds5

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

1-[3-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylthiourea (PubChem CID 19318288) has the molecular formula C28H23N3OS3 and a molecular weight of 513.71 g/mol. Its IUPAC name is 1-[3-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[3-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylthiourea
PubChem CID19318288
Molecular FormulaC28H23N3OS3
Molecular Weight513.71 g/mol
Exact Mass513.10
IUPAC Name1-[3-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylthiourea
SMILESCC(Sc1cccc(NC(=S)Nc2ccccc2)c1)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C28H23N3OS3/c1-19(27(32)31-23-14-5-7-16-25(23)35-26-17-8-6-15-24(26)31)34-22-13-9-12-21(18-22)30-28(33)29-20-10-3-2-4-11-20/h2-19H,1H3,(H2,29,30,33)
InChIKeyVDQQQEKJVPTKJV-UHFFFAOYSA-N
XLogP7.81
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.71
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylthiourea
CID 19712999
1-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylurea
CID 19712284
N-[3-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]naphthalene-2-carboxamide
CID 19318602
4-oxo-4-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylanilino]butanoic acid
CID 22784623
3-chloro-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide
CID 21167207
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
N-(2,3-dichlorophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316264
N-(3-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316292
3,4-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide
CID 21169132
N-(1,3-benzodioxol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316322

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylthiourea?
The IUPAC name of 1-[3-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylthiourea (CID 19318288) is 1-[3-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[3-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylthiourea?
The canonical SMILES for 1-[3-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylthiourea is CC(Sc1cccc(NC(=S)Nc2ccccc2)c1)C(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 1-[3-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylthiourea?
The InChIKey is VDQQQEKJVPTKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3OS3/c1-19(27(32)31-23-14-5-7-16-25(23)35-26-17-8-6-15-24(26)31)34-22-13-9-12-21(18-22)30-28(33)29-20-10-3-2-4-11-20/h2-19H,1H3,(H2,29,30,33).
What are the key properties of 1-[3-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylthiourea?
1-[3-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylthiourea has a molecular weight of 513.71 g/mol, XLogP of 7.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylthiourea is sourced from PubChem (CID 19318288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).