3-(4-chloro-3-fluorophenyl)-1-methyl-1-(1-methylpiperidin-4-yl)thiourea

C14H19ClFN3S — CID 23822957

IUPAC3-(4-chloro-3-fluorophenyl)-1-methyl-1-(1-methylpiperidin-4-yl)thiourea
SMILESCN1CCC(N(C)C(=S)Nc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C14H19ClFN3S/c1-18-7-5-11(6-8-18)19(2)14(20)17-10-3-4-12(15)13(16)9-10/h3-4,9,11H,5-8H2,1-2H3,(H,17,20)
InChIKeyQPNRBADJWFFWIU-UHFFFAOYSA-N
MW315.85 g/mol
LogP3.20
Rot. Bonds2

About 3-(4-chloro-3-fluorophenyl)-1-methyl-1-(1-methylpiperidin-4-yl)thiourea

3-(4-chloro-3-fluorophenyl)-1-methyl-1-(1-methylpiperidin-4-yl)thiourea (PubChem CID 23822957) has the molecular formula C14H19ClFN3S and a molecular weight of 315.85 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-1-methyl-1-(1-methylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-1-methyl-1-(1-methylpiperidin-4-yl)thiourea
PubChem CID23822957
Molecular FormulaC14H19ClFN3S
Molecular Weight315.85 g/mol
Exact Mass315.10
IUPAC Name3-(4-chloro-3-fluorophenyl)-1-methyl-1-(1-methylpiperidin-4-yl)thiourea
SMILESCN1CCC(N(C)C(=S)Nc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C14H19ClFN3S/c1-18-7-5-11(6-8-18)19(2)14(20)17-10-3-4-12(15)13(16)9-10/h3-4,9,11H,5-8H2,1-2H3,(H,17,20)
InChIKeyQPNRBADJWFFWIU-UHFFFAOYSA-N
XLogP3.20
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.85
LogP ≤ 53.20
H-Bond Donors ≤ 51
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 3-(4-chloro-3-fluorophenyl)-1-methyl-1-(1-methylpiperidin-4-yl)thiourea?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-1-methyl-1-(1-methylpiperidin-4-yl)thiourea (CID 23822957) is 3-(4-chloro-3-fluorophenyl)-1-methyl-1-(1-methylpiperidin-4-yl)thiourea.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-1-methyl-1-(1-methylpiperidin-4-yl)thiourea?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-1-methyl-1-(1-methylpiperidin-4-yl)thiourea is CN1CCC(N(C)C(=S)Nc2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-1-methyl-1-(1-methylpiperidin-4-yl)thiourea?
The InChIKey is QPNRBADJWFFWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFN3S/c1-18-7-5-11(6-8-18)19(2)14(20)17-10-3-4-12(15)13(16)9-10/h3-4,9,11H,5-8H2,1-2H3,(H,17,20).
What are the key properties of 3-(4-chloro-3-fluorophenyl)-1-methyl-1-(1-methylpiperidin-4-yl)thiourea?
3-(4-chloro-3-fluorophenyl)-1-methyl-1-(1-methylpiperidin-4-yl)thiourea has a molecular weight of 315.85 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-1-methyl-1-(1-methylpiperidin-4-yl)thiourea is sourced from PubChem (CID 23822957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).