1-[(2-phenothiazin-10-ylacetyl)amino]-1-phenylthiourea

C21H18N4OS2 — CID 22302182

IUPAC1-[(2-phenothiazin-10-ylacetyl)amino]-1-phenylthiourea
SMILESNC(=S)N(NC(=O)CN1c2ccccc2Sc2ccccc21)c1ccccc1
InChIInChI=1S/C21H18N4OS2/c22-21(27)25(15-8-2-1-3-9-15)23-20(26)14-24-16-10-4-6-12-18(16)28-19-13-7-5-11-17(19)24/h1-13H,14H2,(H2,22,27)(H,23,26)
InChIKeyITPVGHPQVGXAKT-UHFFFAOYSA-N
MW406.54 g/mol
LogP4.07
Rot. Bonds3

About 1-[(2-phenothiazin-10-ylacetyl)amino]-1-phenylthiourea

1-[(2-phenothiazin-10-ylacetyl)amino]-1-phenylthiourea (PubChem CID 22302182) has the molecular formula C21H18N4OS2 and a molecular weight of 406.54 g/mol. Its IUPAC name is 1-[(2-phenothiazin-10-ylacetyl)amino]-1-phenylthiourea.

Molecular Properties

Compound Name1-[(2-phenothiazin-10-ylacetyl)amino]-1-phenylthiourea
PubChem CID22302182
Molecular FormulaC21H18N4OS2
Molecular Weight406.54 g/mol
Exact Mass406.09
IUPAC Name1-[(2-phenothiazin-10-ylacetyl)amino]-1-phenylthiourea
SMILESNC(=S)N(NC(=O)CN1c2ccccc2Sc2ccccc21)c1ccccc1
InChIInChI=1S/C21H18N4OS2/c22-21(27)25(15-8-2-1-3-9-15)23-20(26)14-24-16-10-4-6-12-18(16)28-19-13-7-5-11-17(19)24/h1-13H,14H2,(H2,22,27)(H,23,26)
InChIKeyITPVGHPQVGXAKT-UHFFFAOYSA-N
XLogP4.07
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-1-[(2-phenothiazin-10-ylacetyl)amino]urea
CID 22302184
2-phenothiazin-10-ylacetate
CID 6988018
1-phenyl-1-[(4-phenylbenzoyl)amino]thiourea
CID 22306389
3-methyl-1-phenothiazin-10-ylbutan-2-one
CID 79395572
2-methylidene-4-phenothiazin-10-yl-3-(phenothiazin-10-ylmethyl)butanoic acid
CID 174190428
3-phenothiazin-10-yl-N'-phenylpropanehydrazide
CID 78775040
potassium 4-hydroxy-2-[(2-phenothiazin-10-ylacetyl)amino]pentanoate
CID 167811693
(2R,3R)-2,3-dihydroxybutanedioic acid;bis((2R)-N,N,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine)
CID 91827206
hydrazinyl 3-phenothiazin-10-ylpropanoate
CID 66337325
N-[(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-phenothiazin-10-ylacetamide
CID 136644588
2-(3-phenothiazin-10-ylpropanoylamino)-5-phenylthiophene-3-carboxamide
CID 2446842
N-(1-hydroxypropan-2-yl)-3-phenothiazin-10-ylpropanamide
CID 78857040

Frequently Asked Questions

What is the IUPAC name of 1-[(2-phenothiazin-10-ylacetyl)amino]-1-phenylthiourea?
The IUPAC name of 1-[(2-phenothiazin-10-ylacetyl)amino]-1-phenylthiourea (CID 22302182) is 1-[(2-phenothiazin-10-ylacetyl)amino]-1-phenylthiourea.
What is the SMILES notation for 1-[(2-phenothiazin-10-ylacetyl)amino]-1-phenylthiourea?
The canonical SMILES for 1-[(2-phenothiazin-10-ylacetyl)amino]-1-phenylthiourea is NC(=S)N(NC(=O)CN1c2ccccc2Sc2ccccc21)c1ccccc1.
What is the InChIKey of 1-[(2-phenothiazin-10-ylacetyl)amino]-1-phenylthiourea?
The InChIKey is ITPVGHPQVGXAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS2/c22-21(27)25(15-8-2-1-3-9-15)23-20(26)14-24-16-10-4-6-12-18(16)28-19-13-7-5-11-17(19)24/h1-13H,14H2,(H2,22,27)(H,23,26).
What are the key properties of 1-[(2-phenothiazin-10-ylacetyl)amino]-1-phenylthiourea?
1-[(2-phenothiazin-10-ylacetyl)amino]-1-phenylthiourea has a molecular weight of 406.54 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-phenothiazin-10-ylacetyl)amino]-1-phenylthiourea is sourced from PubChem (CID 22302182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).