1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(4-methylphenyl)thiourea

C14H17N5O2S — CID 6480791

IUPAC1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCCn2c([N+](=O)[O-])cnc2C)cc1
InChIInChI=1S/C14H17N5O2S/c1-10-3-5-12(6-4-10)17-14(22)15-7-8-18-11(2)16-9-13(18)19(20)21/h3-6,9H,7-8H2,1-2H3,(H2,15,17,22)
InChIKeyYEEWFQVHLWHHIN-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.39
Rot. Bonds5

About 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(4-methylphenyl)thiourea

1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(4-methylphenyl)thiourea (PubChem CID 6480791) has the molecular formula C14H17N5O2S and a molecular weight of 319.39 g/mol. Its IUPAC name is 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(4-methylphenyl)thiourea
PubChem CID6480791
Molecular FormulaC14H17N5O2S
Molecular Weight319.39 g/mol
Exact Mass319.11
IUPAC Name1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCCn2c([N+](=O)[O-])cnc2C)cc1
InChIInChI=1S/C14H17N5O2S/c1-10-3-5-12(6-4-10)17-14(22)15-7-8-18-11(2)16-9-13(18)19(20)21/h3-6,9H,7-8H2,1-2H3,(H2,15,17,22)
InChIKeyYEEWFQVHLWHHIN-UHFFFAOYSA-N
XLogP2.39
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(4-methylphenyl)thiourea (CID 6480791) is 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)NCCn2c([N+](=O)[O-])cnc2C)cc1.
What is the InChIKey of 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(4-methylphenyl)thiourea?
The InChIKey is YEEWFQVHLWHHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2S/c1-10-3-5-12(6-4-10)17-14(22)15-7-8-18-11(2)16-9-13(18)19(20)21/h3-6,9H,7-8H2,1-2H3,(H2,15,17,22).
What are the key properties of 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(4-methylphenyl)thiourea?
1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(4-methylphenyl)thiourea has a molecular weight of 319.39 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 6480791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).