1-(3-chloro-5-fluorophenyl)-3-(2-methylpropyl)thiourea

C11H14ClFN2S — CID 103773082

IUPAC1-(3-chloro-5-fluorophenyl)-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C11H14ClFN2S/c1-7(2)6-14-11(16)15-10-4-8(12)3-9(13)5-10/h3-5,7H,6H2,1-2H3,(H2,14,15,16)
InChIKeyUQVNEGITPMUVMH-UHFFFAOYSA-N
MW260.76 g/mol
LogP3.42
Rot. Bonds3

About 1-(3-chloro-5-fluorophenyl)-3-(2-methylpropyl)thiourea

1-(3-chloro-5-fluorophenyl)-3-(2-methylpropyl)thiourea (PubChem CID 103773082) has the molecular formula C11H14ClFN2S and a molecular weight of 260.76 g/mol. Its IUPAC name is 1-(3-chloro-5-fluorophenyl)-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-5-fluorophenyl)-3-(2-methylpropyl)thiourea
PubChem CID103773082
Molecular FormulaC11H14ClFN2S
Molecular Weight260.76 g/mol
Exact Mass260.06
IUPAC Name1-(3-chloro-5-fluorophenyl)-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C11H14ClFN2S/c1-7(2)6-14-11(16)15-10-4-8(12)3-9(13)5-10/h3-5,7H,6H2,1-2H3,(H2,14,15,16)
InChIKeyUQVNEGITPMUVMH-UHFFFAOYSA-N
XLogP3.42
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.76
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-5-fluoroanilino)-N-(2-methylpropyl)acetamide
CID 107365239
1-(2-bromo-6-chloro-4-fluorophenyl)-3-(2-methylpropyl)thiourea
CID 107610834
1-(3,5-dichlorophenyl)-3-(2,2-dimethoxyethyl)thiourea
CID 3862912
1-(3-bromo-4-fluorophenyl)-3-(2-methylpropyl)thiourea
CID 115662463
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropyl)thiourea
CID 19676134
propan-2-yl N-(3-chloro-5-fluorophenyl)carbamate
CID 107364692
2-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]butanoic acid
CID 107368668
1-[(4-chlorophenyl)methyl]-3-(2-methylpropyl)thiourea
CID 19649361
1-(3,5-dichlorophenyl)-3-(6-methylheptan-2-yl)thiourea
CID 19652400
1-[(3,4-difluorophenyl)methyl]-3-(2-methylpropyl)thiourea
CID 115593160
2-[(3-chloro-5-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 107368719
1-[4-(1-aminoethyl)phenyl]-3-(3-chloro-5-fluorophenyl)urea
CID 107370312

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluorophenyl)-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-(3-chloro-5-fluorophenyl)-3-(2-methylpropyl)thiourea (CID 103773082) is 1-(3-chloro-5-fluorophenyl)-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-(3-chloro-5-fluorophenyl)-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-(3-chloro-5-fluorophenyl)-3-(2-methylpropyl)thiourea is CC(C)CNC(=S)Nc1cc(F)cc(Cl)c1.
What is the InChIKey of 1-(3-chloro-5-fluorophenyl)-3-(2-methylpropyl)thiourea?
The InChIKey is UQVNEGITPMUVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN2S/c1-7(2)6-14-11(16)15-10-4-8(12)3-9(13)5-10/h3-5,7H,6H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-(3-chloro-5-fluorophenyl)-3-(2-methylpropyl)thiourea?
1-(3-chloro-5-fluorophenyl)-3-(2-methylpropyl)thiourea has a molecular weight of 260.76 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-fluorophenyl)-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 103773082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).