1-[(E)-phenacylideneamino]-1,3-diphenylthiourea

C21H17N3OS — CID 15176490

IUPAC1-[(E)-phenacylideneamino]-1,3-diphenylthiourea
SMILESO=C(/C=N/N(C(=S)Nc1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17N3OS/c25-20(17-10-4-1-5-11-17)16-22-24(19-14-8-3-9-15-19)21(26)23-18-12-6-2-7-13-18/h1-16H,(H,23,26)/b22-16+
InChIKeyUQBWXMXGTHMQSC-CJLVFECKSA-N
MW359.45 g/mol
LogP4.76
Rot. Bonds5

About 1-[(E)-phenacylideneamino]-1,3-diphenylthiourea

1-[(E)-phenacylideneamino]-1,3-diphenylthiourea (PubChem CID 15176490) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-[(E)-phenacylideneamino]-1,3-diphenylthiourea.

Molecular Properties

Compound Name1-[(E)-phenacylideneamino]-1,3-diphenylthiourea
PubChem CID15176490
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC Name1-[(E)-phenacylideneamino]-1,3-diphenylthiourea
SMILESO=C(/C=N/N(C(=S)Nc1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17N3OS/c25-20(17-10-4-1-5-11-17)16-22-24(19-14-8-3-9-15-19)21(26)23-18-12-6-2-7-13-18/h1-16H,(H,23,26)/b22-16+
InChIKeyUQBWXMXGTHMQSC-CJLVFECKSA-N
XLogP4.76
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,3-diphenyl-1-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 10524960
1-[(2,4-dimethoxyphenyl)methylideneamino]-1,3-diphenylthiourea
CID 3760032
N-[(benzylideneamino)-phenylcarbamothioyl]benzamide
CID 71388235
N-phenyl-N-(phenylcarbamothioyl)formamide
CID 110272511
1-anilino-1,3-diphenylthiourea
CID 71327325
[N-(phenylcarbamothioyl)anilino] 4-bromobenzoate
CID 57108226
2-[[methyl(phenylcarbamothioyl)hydrazinylidene]methyl]benzoic acid
CID 88772780
(E)-4-oxo-N,4-diphenylbut-2-enamide
CID 12588042
2-(phenylhydrazinylidene)-1-[4-[2-(phenylhydrazinylidene)acetyl]phenyl]ethanone
CID 2749285
1-(dimethylamino)-1,3-diphenylthiourea
CID 174700414
azane;2-hydroxyimino-1-phenylethanone
CID 172864672
2-phenoxy-N-phenyl-N-(phenylcarbamothioyl)acetamide
CID 87658528

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-phenacylideneamino]-1,3-diphenylthiourea?
The IUPAC name of 1-[(E)-phenacylideneamino]-1,3-diphenylthiourea (CID 15176490) is 1-[(E)-phenacylideneamino]-1,3-diphenylthiourea.
What is the SMILES notation for 1-[(E)-phenacylideneamino]-1,3-diphenylthiourea?
The canonical SMILES for 1-[(E)-phenacylideneamino]-1,3-diphenylthiourea is O=C(/C=N/N(C(=S)Nc1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(E)-phenacylideneamino]-1,3-diphenylthiourea?
The InChIKey is UQBWXMXGTHMQSC-CJLVFECKSA-N. The full InChI is InChI=1S/C21H17N3OS/c25-20(17-10-4-1-5-11-17)16-22-24(19-14-8-3-9-15-19)21(26)23-18-12-6-2-7-13-18/h1-16H,(H,23,26)/b22-16+.
What are the key properties of 1-[(E)-phenacylideneamino]-1,3-diphenylthiourea?
1-[(E)-phenacylideneamino]-1,3-diphenylthiourea has a molecular weight of 359.45 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-phenacylideneamino]-1,3-diphenylthiourea is sourced from PubChem (CID 15176490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).