1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-phenylphenyl)methyl]urea

C19H15N3OS — CID 167101317

IUPAC1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-phenylphenyl)methyl]urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3ccccc3)cc2)cs1
InChIInChI=1S/C19H15N3OS/c1-2-18-21-17(13-24-18)22-19(23)20-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h1,3-11,13H,12H2,(H2,20,22,23)
InChIKeyHNIYTCVJMSOQKX-UHFFFAOYSA-N
MW333.42 g/mol
LogP4.11
Rot. Bonds4

About 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-phenylphenyl)methyl]urea

1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-phenylphenyl)methyl]urea (PubChem CID 167101317) has the molecular formula C19H15N3OS and a molecular weight of 333.42 g/mol. Its IUPAC name is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-phenylphenyl)methyl]urea.

Molecular Properties

Compound Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-phenylphenyl)methyl]urea
PubChem CID167101317
Molecular FormulaC19H15N3OS
Molecular Weight333.42 g/mol
Exact Mass333.09
IUPAC Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-phenylphenyl)methyl]urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3ccccc3)cc2)cs1
InChIInChI=1S/C19H15N3OS/c1-2-18-21-17(13-24-18)22-19(23)20-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h1,3-11,13H,12H2,(H2,20,22,23)
InChIKeyHNIYTCVJMSOQKX-UHFFFAOYSA-N
XLogP4.11
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Propan-2-yl-3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]urea
CID 2726962
1-[(2,6-Dichlorophenyl)methyl]-3-[2-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-4-yl]urea
CID 4462698
(2-Phenyl-1,3-thiazol-4-yl)urea
CID 67551000
[2-(4-Methylphenyl)-1,3-thiazol-4-yl]urea
CID 140017418
1-(2-Benzyl-1,3-thiazol-4-yl)-1,3-dimethylurea
CID 153756906
1-[(1R)-1-(4-cyclohexylphenyl)-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 163387835
1-[[4-[3-(1-Cyanocyclopropyl)phenyl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101321
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(oxetan-3-ylamino)phenyl]phenyl]methyl]urea
CID 167101324
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea
CID 167101331
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[[4-(3-propanoylphenyl)phenyl]methyl]urea
CID 167101364
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-hydroxycyclopropyl)phenyl]phenyl]methyl]urea
CID 167101368
1-[[4-(1,1-Dioxo-1-benzothiophen-7-yl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101710

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-phenylphenyl)methyl]urea?
The IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-phenylphenyl)methyl]urea (CID 167101317) is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-phenylphenyl)methyl]urea.
What is the SMILES notation for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-phenylphenyl)methyl]urea?
The canonical SMILES for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-phenylphenyl)methyl]urea is C#Cc1nc(NC(=O)NCc2ccc(-c3ccccc3)cc2)cs1.
What is the InChIKey of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-phenylphenyl)methyl]urea?
The InChIKey is HNIYTCVJMSOQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3OS/c1-2-18-21-17(13-24-18)22-19(23)20-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h1,3-11,13H,12H2,(H2,20,22,23).
What are the key properties of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-phenylphenyl)methyl]urea?
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-phenylphenyl)methyl]urea has a molecular weight of 333.42 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-phenylphenyl)methyl]urea is sourced from PubChem (CID 167101317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).