1-methyl-3-[[5-(2-phenylethynyl)pyridine-3-carbonyl]amino]thiourea

C16H14N4OS — CID 2822395

IUPAC1-methyl-3-[[5-(2-phenylethynyl)pyridine-3-carbonyl]amino]thiourea
SMILESCNC(=S)NNC(=O)c1cncc(C#Cc2ccccc2)c1
InChIInChI=1S/C16H14N4OS/c1-17-16(22)20-19-15(21)14-9-13(10-18-11-14)8-7-12-5-3-2-4-6-12/h2-6,9-11H,1H3,(H,19,21)(H2,17,20,22)
InChIKeyNOLHAPDBJBRSBE-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.22
Rot. Bonds1

About 1-methyl-3-[[5-(2-phenylethynyl)pyridine-3-carbonyl]amino]thiourea

1-methyl-3-[[5-(2-phenylethynyl)pyridine-3-carbonyl]amino]thiourea (PubChem CID 2822395) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 1-methyl-3-[[5-(2-phenylethynyl)pyridine-3-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[[5-(2-phenylethynyl)pyridine-3-carbonyl]amino]thiourea
PubChem CID2822395
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name1-methyl-3-[[5-(2-phenylethynyl)pyridine-3-carbonyl]amino]thiourea
SMILESCNC(=S)NNC(=O)c1cncc(C#Cc2ccccc2)c1
InChIInChI=1S/C16H14N4OS/c1-17-16(22)20-19-15(21)14-9-13(10-18-11-14)8-7-12-5-3-2-4-6-12/h2-6,9-11H,1H3,(H,19,21)(H2,17,20,22)
InChIKeyNOLHAPDBJBRSBE-UHFFFAOYSA-N
XLogP1.22
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(methylcarbamothioylamino)carbamoyl]-3-pyridinyl]acetamide
CID 71756607
N-(4-chlorophenyl)-5-(2-phenylethynyl)pyridine-3-carboxamide
CID 2822311
N-methoxy-1-[5-(2-phenylethynyl)-3-pyridinyl]ethenamine
CID 91482839
1-benzyl-3-[(5-bromopyridine-3-carbonyl)amino]thiourea
CID 7977781
N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-(2-phenylethynyl)pyridine-3-carboxamide
CID 24952432
1-methyl-3-[(4-phenylmethoxybenzoyl)amino]thiourea
CID 146584158
N'-benzoyl-5-bromopyridine-3-carbohydrazide
CID 40613239
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-(2-phenylethynyl)pyridine-3-carboxamide
CID 58866923
1-methyl-3-[(2-methylbenzoyl)amino]thiourea
CID 2731335
5-[2-(3,5-dimethoxyphenyl)ethynyl]-N-(methylidene-oxo-phenyl-λ6-sulfanyl)pyridine-3-carboxamide
CID 91091847
N-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide
CID 87248784
N-[(3-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide
CID 87248568

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[5-(2-phenylethynyl)pyridine-3-carbonyl]amino]thiourea?
The IUPAC name of 1-methyl-3-[[5-(2-phenylethynyl)pyridine-3-carbonyl]amino]thiourea (CID 2822395) is 1-methyl-3-[[5-(2-phenylethynyl)pyridine-3-carbonyl]amino]thiourea.
What is the SMILES notation for 1-methyl-3-[[5-(2-phenylethynyl)pyridine-3-carbonyl]amino]thiourea?
The canonical SMILES for 1-methyl-3-[[5-(2-phenylethynyl)pyridine-3-carbonyl]amino]thiourea is CNC(=S)NNC(=O)c1cncc(C#Cc2ccccc2)c1.
What is the InChIKey of 1-methyl-3-[[5-(2-phenylethynyl)pyridine-3-carbonyl]amino]thiourea?
The InChIKey is NOLHAPDBJBRSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS/c1-17-16(22)20-19-15(21)14-9-13(10-18-11-14)8-7-12-5-3-2-4-6-12/h2-6,9-11H,1H3,(H,19,21)(H2,17,20,22).
What are the key properties of 1-methyl-3-[[5-(2-phenylethynyl)pyridine-3-carbonyl]amino]thiourea?
1-methyl-3-[[5-(2-phenylethynyl)pyridine-3-carbonyl]amino]thiourea has a molecular weight of 310.38 g/mol, XLogP of 1.22, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[5-(2-phenylethynyl)pyridine-3-carbonyl]amino]thiourea is sourced from PubChem (CID 2822395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).