2-amino-4-phenyl-1,3-thiazole-5-carbonitrile;3-oxo-3-phenylpropanenitrile;thiourea

C20H18N6OS2 — CID 161387525

IUPAC2-amino-4-phenyl-1,3-thiazole-5-carbonitrile;3-oxo-3-phenylpropanenitrile;thiourea
SMILESN#CCC(=O)c1ccccc1.N#Cc1sc(N)nc1-c1ccccc1.NC(N)=S
InChIInChI=1S/C10H7N3S.C9H7NO.CH4N2S/c11-6-8-9(13-10(12)14-8)7-4-2-1-3-5-7;10-7-6-9(11)8-4-2-1-3-5-8;2-1(3)4/h1-5H,(H2,12,13);1-5H,6H2;(H4,2,3,4)
InChIKeyVSNXHPULOBXDOB-UHFFFAOYSA-N
MW422.54 g/mol
LogP3.24
Rot. Bonds3

About 2-amino-4-phenyl-1,3-thiazole-5-carbonitrile;3-oxo-3-phenylpropanenitrile;thiourea

2-amino-4-phenyl-1,3-thiazole-5-carbonitrile;3-oxo-3-phenylpropanenitrile;thiourea (PubChem CID 161387525) has the molecular formula C20H18N6OS2 and a molecular weight of 422.54 g/mol. Its IUPAC name is 2-amino-4-phenyl-1,3-thiazole-5-carbonitrile;3-oxo-3-phenylpropanenitrile;thiourea.

Molecular Properties

Compound Name2-amino-4-phenyl-1,3-thiazole-5-carbonitrile;3-oxo-3-phenylpropanenitrile;thiourea
PubChem CID161387525
Molecular FormulaC20H18N6OS2
Molecular Weight422.54 g/mol
Exact Mass422.10
IUPAC Name2-amino-4-phenyl-1,3-thiazole-5-carbonitrile;3-oxo-3-phenylpropanenitrile;thiourea
SMILESN#CCC(=O)c1ccccc1.N#Cc1sc(N)nc1-c1ccccc1.NC(N)=S
InChIInChI=1S/C10H7N3S.C9H7NO.CH4N2S/c11-6-8-9(13-10(12)14-8)7-4-2-1-3-5-7;10-7-6-9(11)8-4-2-1-3-5-8;2-1(3)4/h1-5H,(H2,12,13);1-5H,6H2;(H4,2,3,4)
InChIKeyVSNXHPULOBXDOB-UHFFFAOYSA-N
XLogP3.24
TPSA155.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 88763605
CID 88763605
2-bromo-1-phenylethanone;4-phenyl-1,3-thiazol-2-amine;thiourea;hydrate;hydrobromide
CID 162156898
2-bromo-1-phenylethanone;methane;4-phenyl-1,3-thiazol-2-amine;thiourea
CID 160546403
2-amino-4-phenyl-1,3-thiazole-5-carbonitrile;5-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1,3-dicarboxylic acid;cyclohexane-1,3,5-tricarbonyl chloride
CID 162083470
2-amino-4-(3-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 83535265
N-(5-cyano-4-phenyl-1,3-thiazol-2-yl)cyclopentanecarboxamide
CID 87301470
(2-amino-4-phenyl-1,3-thiazol-5-yl) thiocyanate
CID 687958
2,6-diphenyl-4-[4-(N-phenylanilino)phenyl]pyridine-3,5-dicarbonitrile;3-oxo-3-phenylpropanenitrile;4-(N-phenylanilino)benzaldehyde
CID 165043683
2-cyano-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide
CID 19173139
4-phenyl-5-(2-phenylethyl)-1,3-thiazol-2-amine
CID 88924616
4-(4-phenylphenyl)-1,3-thiazole-2,5-diamine
CID 82342174
3-amino-5-oxo-7-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-2,6-dicarbonitrile
CID 1285614

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-phenyl-1,3-thiazole-5-carbonitrile;3-oxo-3-phenylpropanenitrile;thiourea?
The IUPAC name of 2-amino-4-phenyl-1,3-thiazole-5-carbonitrile;3-oxo-3-phenylpropanenitrile;thiourea (CID 161387525) is 2-amino-4-phenyl-1,3-thiazole-5-carbonitrile;3-oxo-3-phenylpropanenitrile;thiourea.
What is the SMILES notation for 2-amino-4-phenyl-1,3-thiazole-5-carbonitrile;3-oxo-3-phenylpropanenitrile;thiourea?
The canonical SMILES for 2-amino-4-phenyl-1,3-thiazole-5-carbonitrile;3-oxo-3-phenylpropanenitrile;thiourea is N#CCC(=O)c1ccccc1.N#Cc1sc(N)nc1-c1ccccc1.NC(N)=S.
What is the InChIKey of 2-amino-4-phenyl-1,3-thiazole-5-carbonitrile;3-oxo-3-phenylpropanenitrile;thiourea?
The InChIKey is VSNXHPULOBXDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3S.C9H7NO.CH4N2S/c11-6-8-9(13-10(12)14-8)7-4-2-1-3-5-7;10-7-6-9(11)8-4-2-1-3-5-8;2-1(3)4/h1-5H,(H2,12,13);1-5H,6H2;(H4,2,3,4).
What are the key properties of 2-amino-4-phenyl-1,3-thiazole-5-carbonitrile;3-oxo-3-phenylpropanenitrile;thiourea?
2-amino-4-phenyl-1,3-thiazole-5-carbonitrile;3-oxo-3-phenylpropanenitrile;thiourea has a molecular weight of 422.54 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-phenyl-1,3-thiazole-5-carbonitrile;3-oxo-3-phenylpropanenitrile;thiourea is sourced from PubChem (CID 161387525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).