1-phenyl-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea

C14H15N4OS+ — CID 3864523

IUPAC1-phenyl-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea
SMILESO=C(C[n+]1ccccc1)NNC(=S)Nc1ccccc1
InChIInChI=1S/C14H14N4OS/c19-13(11-18-9-5-2-6-10-18)16-17-14(20)15-12-7-3-1-4-8-12/h1-10H,11H2,(H2-,15,16,17,19,20)/p+1
InChIKeyVVHSTIRLKOWPLJ-UHFFFAOYSA-O
MW287.37 g/mol
LogP0.99
Rot. Bonds3

About 1-phenyl-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea

1-phenyl-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea (PubChem CID 3864523) has the molecular formula C14H15N4OS+ and a molecular weight of 287.37 g/mol. Its IUPAC name is 1-phenyl-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea
PubChem CID3864523
Molecular FormulaC14H15N4OS+
Molecular Weight287.37 g/mol
Exact Mass287.10
IUPAC Name1-phenyl-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea
SMILESO=C(C[n+]1ccccc1)NNC(=S)Nc1ccccc1
InChIInChI=1S/C14H14N4OS/c19-13(11-18-9-5-2-6-10-18)16-17-14(20)15-12-7-3-1-4-8-12/h1-10H,11H2,(H2-,15,16,17,19,20)/p+1
InChIKeyVVHSTIRLKOWPLJ-UHFFFAOYSA-O
XLogP0.99
TPSA57.04 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-phenyl-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(2-pyridin-1-ium-1-ylacetyl)benzohydrazide
CID 3771317
1-phenyl-3-[(phenylcarbamothioylamino)carbamothioylamino]urea
CID 102154024
1-[[2-(2-fluorophenyl)acetyl]amino]-3-phenylthiourea
CID 18269916
N-phenyl-2-(4-phenylpyridin-1-ium-1-yl)acetamide
CID 22890003
1-[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanoyl]amino]-3-phenylthiourea
CID 7096739
1-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]-3-phenylthiourea
CID 18291304
2-(4-benzoylpyridin-1-ium-1-yl)-N-phenylacetamide
CID 7529013
N-[4-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethoxy]phenyl]acetamide
CID 3073648
2-(3-methylpyridin-1-ium-1-yl)-N-phenylacetamide bromide
CID 21176144
1-[[2-[2-[2-[2-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]sulfanylethoxy]ethoxy]ethylsulfanyl]acetyl]amino]-3-phenylthiourea
CID 139225718
2-[2-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 4096018
1-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-phenylthiourea
CID 22830769

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea?
The IUPAC name of 1-phenyl-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea (CID 3864523) is 1-phenyl-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea.
What is the SMILES notation for 1-phenyl-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea?
The canonical SMILES for 1-phenyl-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea is O=C(C[n+]1ccccc1)NNC(=S)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea?
The InChIKey is VVHSTIRLKOWPLJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14N4OS/c19-13(11-18-9-5-2-6-10-18)16-17-14(20)15-12-7-3-1-4-8-12/h1-10H,11H2,(H2-,15,16,17,19,20)/p+1.
What are the key properties of 1-phenyl-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea?
1-phenyl-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea has a molecular weight of 287.37 g/mol, XLogP of 0.99, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea is sourced from PubChem (CID 3864523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).