1-[2-(2-chloro-6-fluorophenyl)-2-methylpropyl]-3-(1H-imidazol-2-yl)thiourea

C14H16ClFN4S — CID 19704021

IUPAC1-[2-(2-chloro-6-fluorophenyl)-2-methylpropyl]-3-(1H-imidazol-2-yl)thiourea
SMILESCC(C)(CNC(=S)Nc1ncc[nH]1)c1c(F)cccc1Cl
InChIInChI=1S/C14H16ClFN4S/c1-14(2,11-9(15)4-3-5-10(11)16)8-19-13(21)20-12-17-6-7-18-12/h3-7H,8H2,1-2H3,(H3,17,18,19,20,21)
InChIKeyCTBPDPMXYGZVQA-UHFFFAOYSA-N
MW326.83 g/mol
LogP3.47
Rot. Bonds4

About 1-[2-(2-chloro-6-fluorophenyl)-2-methylpropyl]-3-(1H-imidazol-2-yl)thiourea

1-[2-(2-chloro-6-fluorophenyl)-2-methylpropyl]-3-(1H-imidazol-2-yl)thiourea (PubChem CID 19704021) has the molecular formula C14H16ClFN4S and a molecular weight of 326.83 g/mol. Its IUPAC name is 1-[2-(2-chloro-6-fluorophenyl)-2-methylpropyl]-3-(1H-imidazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[2-(2-chloro-6-fluorophenyl)-2-methylpropyl]-3-(1H-imidazol-2-yl)thiourea
PubChem CID19704021
Molecular FormulaC14H16ClFN4S
Molecular Weight326.83 g/mol
Exact Mass326.08
IUPAC Name1-[2-(2-chloro-6-fluorophenyl)-2-methylpropyl]-3-(1H-imidazol-2-yl)thiourea
SMILESCC(C)(CNC(=S)Nc1ncc[nH]1)c1c(F)cccc1Cl
InChIInChI=1S/C14H16ClFN4S/c1-14(2,11-9(15)4-3-5-10(11)16)8-19-13(21)20-12-17-6-7-18-12/h3-7H,8H2,1-2H3,(H3,17,18,19,20,21)
InChIKeyCTBPDPMXYGZVQA-UHFFFAOYSA-N
XLogP3.47
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)-2-methylpropyl]-3-(1H-imidazol-2-yl)thiourea?
The IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)-2-methylpropyl]-3-(1H-imidazol-2-yl)thiourea (CID 19704021) is 1-[2-(2-chloro-6-fluorophenyl)-2-methylpropyl]-3-(1H-imidazol-2-yl)thiourea.
What is the SMILES notation for 1-[2-(2-chloro-6-fluorophenyl)-2-methylpropyl]-3-(1H-imidazol-2-yl)thiourea?
The canonical SMILES for 1-[2-(2-chloro-6-fluorophenyl)-2-methylpropyl]-3-(1H-imidazol-2-yl)thiourea is CC(C)(CNC(=S)Nc1ncc[nH]1)c1c(F)cccc1Cl.
What is the InChIKey of 1-[2-(2-chloro-6-fluorophenyl)-2-methylpropyl]-3-(1H-imidazol-2-yl)thiourea?
The InChIKey is CTBPDPMXYGZVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN4S/c1-14(2,11-9(15)4-3-5-10(11)16)8-19-13(21)20-12-17-6-7-18-12/h3-7H,8H2,1-2H3,(H3,17,18,19,20,21).
What are the key properties of 1-[2-(2-chloro-6-fluorophenyl)-2-methylpropyl]-3-(1H-imidazol-2-yl)thiourea?
1-[2-(2-chloro-6-fluorophenyl)-2-methylpropyl]-3-(1H-imidazol-2-yl)thiourea has a molecular weight of 326.83 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-6-fluorophenyl)-2-methylpropyl]-3-(1H-imidazol-2-yl)thiourea is sourced from PubChem (CID 19704021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).