1-[(3-aminophenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea

C16H15N5OS — CID 87405291

IUPAC1-[(3-aminophenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
SMILESNc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIInChI=1S/C16H15N5OS/c17-13-3-1-2-11(8-13)9-19-15(22)21-16-20-14(10-23-16)12-4-6-18-7-5-12/h1-8,10H,9,17H2,(H2,19,20,21,22)
InChIKeyPQGVJYYWZHMBEY-UHFFFAOYSA-N
MW325.40 g/mol
LogP3.11
Rot. Bonds4

About 1-[(3-aminophenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea

1-[(3-aminophenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea (PubChem CID 87405291) has the molecular formula C16H15N5OS and a molecular weight of 325.40 g/mol. Its IUPAC name is 1-[(3-aminophenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(3-aminophenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
PubChem CID87405291
Molecular FormulaC16H15N5OS
Molecular Weight325.40 g/mol
Exact Mass325.10
IUPAC Name1-[(3-aminophenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
SMILESNc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIInChI=1S/C16H15N5OS/c17-13-3-1-2-11(8-13)9-19-15(22)21-16-20-14(10-23-16)12-4-6-18-7-5-12/h1-8,10H,9,17H2,(H2,19,20,21,22)
InChIKeyPQGVJYYWZHMBEY-UHFFFAOYSA-N
XLogP3.11
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Stf-62247
CID 704473
N-(4-phenyl-1,3-thiazol-2-yl)pyridine-4-carboxamide
CID 790259
(4-Phenyl-thiazol-2-yl)-pyridin-2-yl-amine
CID 750531
Acetamide, N-[4-[2-(2-pyridinylamino)-4-thiazolyl]phenyl]-
CID 973066
4-(4-Pyridin-3-yl-thiazol-2-ylamino)-benzenesulfonamide
CID 3120504
4-(Pyridin-4-yl)-1,3-thiazol-2-amine
CID 930237
N-(2-ethylphenyl)-4-(pyridin-3-yl)-1,3-thiazol-2-amine
CID 746667
(3-Methyl-pyridin-2-yl)-(4-pyridin-2-yl-thiazol-2-yl)-amine
CID 972880
N-(4-Pyridin-2-yl-thiazol-2-yl)-benzamide
CID 4119262
Aminothiazole 7
CID 5329389
Aminothiazole 8
CID 5329390
N-(6-methylpyridin-2-yl)-5-phenyl-1,3-thiazol-2-amine
CID 5329394

Frequently Asked Questions

What is the IUPAC name of 1-[(3-aminophenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[(3-aminophenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea (CID 87405291) is 1-[(3-aminophenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[(3-aminophenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[(3-aminophenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea is Nc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1.
What is the InChIKey of 1-[(3-aminophenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The InChIKey is PQGVJYYWZHMBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5OS/c17-13-3-1-2-11(8-13)9-19-15(22)21-16-20-14(10-23-16)12-4-6-18-7-5-12/h1-8,10H,9,17H2,(H2,19,20,21,22).
What are the key properties of 1-[(3-aminophenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
1-[(3-aminophenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea has a molecular weight of 325.40 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-aminophenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 87405291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).