1-[2-(2-azidophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea

C12H12N6S2 — CID 3001168

IUPAC1-[2-(2-azidophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILES[N-]=[N+]=Nc1ccccc1CCNC(=S)Nc1nccs1
InChIInChI=1S/C12H12N6S2/c13-18-17-10-4-2-1-3-9(10)5-6-14-11(19)16-12-15-7-8-20-12/h1-4,7-8H,5-6H2,(H2,14,15,16,19)
InChIKeyZRIKGAUBWSWRSY-UHFFFAOYSA-N
MW304.40 g/mol
LogP3.61
Rot. Bonds5

About 1-[2-(2-azidophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea

1-[2-(2-azidophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (PubChem CID 3001168) has the molecular formula C12H12N6S2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 1-[2-(2-azidophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[2-(2-azidophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
PubChem CID3001168
Molecular FormulaC12H12N6S2
Molecular Weight304.40 g/mol
Exact Mass304.06
IUPAC Name1-[2-(2-azidophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILES[N-]=[N+]=Nc1ccccc1CCNC(=S)Nc1nccs1
InChIInChI=1S/C12H12N6S2/c13-18-17-10-4-2-1-3-9(10)5-6-14-11(19)16-12-15-7-8-20-12/h1-4,7-8H,5-6H2,(H2,14,15,16,19)
InChIKeyZRIKGAUBWSWRSY-UHFFFAOYSA-N
XLogP3.61
TPSA85.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-Phenyl-3-(2-thiazolyl)-2-thiourea
CID 719408
1-Benzyl-3-thiazol-2-yl-thiourea
CID 700723
N,5-Diphenyl-1,3-thiazol-2-amine
CID 619921
LY-73497
CID 3001082
Thiourea, N-(2-(2,6-difluorophenyl)ethyl)-N'-2-thiazolyl-
CID 3001093
Thiourea, N-(2-(2-fluorophenyl)ethyl)-N'-2-thiazolyl-
CID 3001162
Thiourea, N-(2-(3-fluorophenyl)ethyl)-N'-2-thiazolyl-
CID 3001163
Thiourea, N-(2-(4-fluorophenyl)ethyl)-N'-2-thiazolyl-
CID 3001164
Thiourea, N-(2-(2-methylphenyl)ethyl)-N'-2-thiazolyl-
CID 3001167
Thiourea, N-(2-(2-nitrophenyl)ethyl)-N'-2-thiazolyl-
CID 3001169
1-(4-Methylphenyl)-3-(1,3-thiazol-2-yl)urea
CID 324089
Thiourea, N-(2-phenylpropyl)-N'-2-thiazolyl-
CID 3001101

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-azidophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-[2-(2-azidophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (CID 3001168) is 1-[2-(2-azidophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-[2-(2-azidophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-[2-(2-azidophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea is [N-]=[N+]=Nc1ccccc1CCNC(=S)Nc1nccs1.
What is the InChIKey of 1-[2-(2-azidophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The InChIKey is ZRIKGAUBWSWRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6S2/c13-18-17-10-4-2-1-3-9(10)5-6-14-11(19)16-12-15-7-8-20-12/h1-4,7-8H,5-6H2,(H2,14,15,16,19).
What are the key properties of 1-[2-(2-azidophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
1-[2-(2-azidophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea has a molecular weight of 304.40 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-azidophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 3001168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).