1-(3-chloro-4-fluorophenyl)-3-(1,3-dihydroxy-2-methylpropan-2-yl)thiourea

C11H14ClFN2O2S — CID 2804702

IUPAC1-(3-chloro-4-fluorophenyl)-3-(1,3-dihydroxy-2-methylpropan-2-yl)thiourea
SMILESCC(CO)(CO)NC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H14ClFN2O2S/c1-11(5-16,6-17)15-10(18)14-7-2-3-9(13)8(12)4-7/h2-4,16-17H,5-6H2,1H3,(H2,14,15,18)
InChIKeyNJAHUEKGBONAOC-UHFFFAOYSA-N
MW292.76 g/mol
LogP1.51
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-(1,3-dihydroxy-2-methylpropan-2-yl)thiourea

1-(3-chloro-4-fluorophenyl)-3-(1,3-dihydroxy-2-methylpropan-2-yl)thiourea (PubChem CID 2804702) has the molecular formula C11H14ClFN2O2S and a molecular weight of 292.76 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(1,3-dihydroxy-2-methylpropan-2-yl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(1,3-dihydroxy-2-methylpropan-2-yl)thiourea
PubChem CID2804702
Molecular FormulaC11H14ClFN2O2S
Molecular Weight292.76 g/mol
Exact Mass292.04
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(1,3-dihydroxy-2-methylpropan-2-yl)thiourea
SMILESCC(CO)(CO)NC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H14ClFN2O2S/c1-11(5-16,6-17)15-10(18)14-7-2-3-9(13)8(12)4-7/h2-4,16-17H,5-6H2,1H3,(H2,14,15,18)
InChIKeyNJAHUEKGBONAOC-UHFFFAOYSA-N
XLogP1.51
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.76
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-propylthiourea
CID 8618876
2-[(3-chloro-4-fluoroanilino)methyl]-2-methylpropane-1,3-diol
CID 83108081
N-(3-chloro-4-fluorophenyl)carbamodithioate;triethylazanium
CID 2781322
1-[2-(azepan-1-yl)-2-methylpropyl]-3-(3-chloro-4-fluorophenyl)thiourea
CID 21008709
1-(3-chloro-4-fluorophenyl)-3-hexylthiourea
CID 19650769
1-(3-chloro-4-fluorophenyl)-3-nonylthiourea
CID 19651101
1-(3-chloro-4-fluorophenyl)-3-(2-fluoro-4-methylphenyl)thiourea
CID 53364990
1-(3-chloro-4-fluorophenyl)-3-[[2-(4-methylanilino)acetyl]amino]thiourea
CID 8617704
N-[(3-chloro-4-fluorophenyl)carbamothioylamino]formamide
CID 17370916
1-(3,4-dichlorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 19652237
1-(3-chloro-4-fluorophenyl)-3-[(2-fluorophenyl)methyl]thiourea
CID 8749644
1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea
CID 2105676

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(1,3-dihydroxy-2-methylpropan-2-yl)thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(1,3-dihydroxy-2-methylpropan-2-yl)thiourea (CID 2804702) is 1-(3-chloro-4-fluorophenyl)-3-(1,3-dihydroxy-2-methylpropan-2-yl)thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(1,3-dihydroxy-2-methylpropan-2-yl)thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(1,3-dihydroxy-2-methylpropan-2-yl)thiourea is CC(CO)(CO)NC(=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(1,3-dihydroxy-2-methylpropan-2-yl)thiourea?
The InChIKey is NJAHUEKGBONAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN2O2S/c1-11(5-16,6-17)15-10(18)14-7-2-3-9(13)8(12)4-7/h2-4,16-17H,5-6H2,1H3,(H2,14,15,18).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(1,3-dihydroxy-2-methylpropan-2-yl)thiourea?
1-(3-chloro-4-fluorophenyl)-3-(1,3-dihydroxy-2-methylpropan-2-yl)thiourea has a molecular weight of 292.76 g/mol, XLogP of 1.51, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(1,3-dihydroxy-2-methylpropan-2-yl)thiourea is sourced from PubChem (CID 2804702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).