1-phenyl-3-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]thiourea

C16H14N4S2 — CID 108784372

IUPAC1-phenyl-3-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]thiourea
SMILESS=C(NCc1csc(-c2ccncc2)n1)Nc1ccccc1
InChIInChI=1S/C16H14N4S2/c21-16(20-13-4-2-1-3-5-13)18-10-14-11-22-15(19-14)12-6-8-17-9-7-12/h1-9,11H,10H2,(H2,18,20,21)
InChIKeyXWUSUWBXIFHXID-UHFFFAOYSA-N
MW326.45 g/mol
LogP3.69
Rot. Bonds4

About 1-phenyl-3-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]thiourea

1-phenyl-3-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]thiourea (PubChem CID 108784372) has the molecular formula C16H14N4S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 1-phenyl-3-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]thiourea
PubChem CID108784372
Molecular FormulaC16H14N4S2
Molecular Weight326.45 g/mol
Exact Mass326.07
IUPAC Name1-phenyl-3-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]thiourea
SMILESS=C(NCc1csc(-c2ccncc2)n1)Nc1ccccc1
InChIInChI=1S/C16H14N4S2/c21-16(20-13-4-2-1-3-5-13)18-10-14-11-22-15(19-14)12-6-8-17-9-7-12/h1-9,11H,10H2,(H2,18,20,21)
InChIKeyXWUSUWBXIFHXID-UHFFFAOYSA-N
XLogP3.69
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-3-(pyridin-2-ylmethyl)thiourea
CID 737300
2-naphthalen-1-yl-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 108749285
N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]pyrimidin-2-amine
CID 108780015
5-oxo-5-phenyl-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]pentanamide
CID 108749242
2,2-dimethyl-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]propanamide
CID 108749201
1-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-phenylthiourea
CID 108783783
1-phenyl-3-(pyridin-3-ylmethyl)thiourea
CID 804302
N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyridine-3-carboxamide
CID 17164666
N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazine-2-carboxamide
CID 17164693
1-ethyl-3-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]thiourea
CID 108784263
(E)-3-(4-ethoxyphenyl)-2-phenyl-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 108771112
N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-N'-phenyloxamide
CID 7522158

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]thiourea?
The IUPAC name of 1-phenyl-3-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]thiourea (CID 108784372) is 1-phenyl-3-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-phenyl-3-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-phenyl-3-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]thiourea is S=C(NCc1csc(-c2ccncc2)n1)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]thiourea?
The InChIKey is XWUSUWBXIFHXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S2/c21-16(20-13-4-2-1-3-5-13)18-10-14-11-22-15(19-14)12-6-8-17-9-7-12/h1-9,11H,10H2,(H2,18,20,21).
What are the key properties of 1-phenyl-3-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]thiourea?
1-phenyl-3-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]thiourea has a molecular weight of 326.45 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]thiourea is sourced from PubChem (CID 108784372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).