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

C20H14N4OS — CID 171401033

IUPAC1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(2-isocyanophenyl)phenyl]methyl]urea
SMILES[C-]#[N+]c1ccccc1-c1ccc(CNC(=O)Nc2csc(C#C)n2)cc1
InChIInChI=1S/C20H14N4OS/c1-3-19-23-18(13-26-19)24-20(25)22-12-14-8-10-15(11-9-14)16-6-4-5-7-17(16)21-2/h1,4-11,13H,12H2,(H2,22,24,25)
InChIKeyWALHSFKQNPYTCP-UHFFFAOYSA-N
MW358.43 g/mol
LogP4.66
Rot. Bonds4

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

1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(2-isocyanophenyl)phenyl]methyl]urea (PubChem CID 171401033) has the molecular formula C20H14N4OS and a molecular weight of 358.43 g/mol. Its IUPAC name is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(2-isocyanophenyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(2-isocyanophenyl)phenyl]methyl]urea
PubChem CID171401033
Molecular FormulaC20H14N4OS
Molecular Weight358.43 g/mol
Exact Mass358.09
IUPAC Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(2-isocyanophenyl)phenyl]methyl]urea
SMILES[C-]#[N+]c1ccccc1-c1ccc(CNC(=O)Nc2csc(C#C)n2)cc1
InChIInChI=1S/C20H14N4OS/c1-3-19-23-18(13-26-19)24-20(25)22-12-14-8-10-15(11-9-14)16-6-4-5-7-17(16)21-2/h1,4-11,13H,12H2,(H2,22,24,25)
InChIKeyWALHSFKQNPYTCP-UHFFFAOYSA-N
XLogP4.66
TPSA58.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(Dimethylamino)methyl]-1,3-thiazol-2-yl]-3-(2-phenylphenyl)urea
CID 46942713
N-(2-methyl-1,3-thiazol-4-yl)-4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carboxamide
CID 145485942
N-(4-methyl-1,3-thiazol-2-yl)-4-[(2-propan-2-ylanilino)methyl]piperidine-1-carboxamide
CID 145485864
4-[[(2-butylcyclohexa-1,3-dien-5-yn-1-yl)amino]methyl]-N-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 145485883
1-[[4-[(2S)-2-cyanopyrrolidin-1-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 163387843
1-[[4-[(2R)-2-cyanopyrrolidin-1-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 163387850
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[(4-phenylphenyl)methyl]urea
CID 167101317
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(4-oxo-3H-quinazolin-5-yl)phenyl]methyl]urea
CID 167101318
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
4-[4-(2-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide
CID 167101408

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(2-isocyanophenyl)phenyl]methyl]urea?
The IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(2-isocyanophenyl)phenyl]methyl]urea (CID 171401033) is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(2-isocyanophenyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(2-isocyanophenyl)phenyl]methyl]urea?
The canonical SMILES for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(2-isocyanophenyl)phenyl]methyl]urea is [C-]#[N+]c1ccccc1-c1ccc(CNC(=O)Nc2csc(C#C)n2)cc1.
What is the InChIKey of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(2-isocyanophenyl)phenyl]methyl]urea?
The InChIKey is WALHSFKQNPYTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4OS/c1-3-19-23-18(13-26-19)24-20(25)22-12-14-8-10-15(11-9-14)16-6-4-5-7-17(16)21-2/h1,4-11,13H,12H2,(H2,22,24,25).
What are the key properties of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(2-isocyanophenyl)phenyl]methyl]urea?
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(2-isocyanophenyl)phenyl]methyl]urea has a molecular weight of 358.43 g/mol, XLogP of 4.66, 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-(2-isocyanophenyl)phenyl]methyl]urea is sourced from PubChem (CID 171401033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).