N-(3-chloro-4-fluorophenyl)-4-methylpiperazine-1-carbothioamide

C12H15ClFN3S — CID 4225645

IUPACN-(3-chloro-4-fluorophenyl)-4-methylpiperazine-1-carbothioamide
SMILESCN1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C12H15ClFN3S/c1-16-4-6-17(7-5-16)12(18)15-9-2-3-11(14)10(13)8-9/h2-3,8H,4-7H2,1H3,(H,15,18)
InChIKeyXCLHXFAVBCBNBO-UHFFFAOYSA-N
MW287.79 g/mol
LogP2.42
Rot. Bonds1

About N-(3-chloro-4-fluorophenyl)-4-methylpiperazine-1-carbothioamide

N-(3-chloro-4-fluorophenyl)-4-methylpiperazine-1-carbothioamide (PubChem CID 4225645) has the molecular formula C12H15ClFN3S and a molecular weight of 287.79 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-methylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-methylpiperazine-1-carbothioamide
PubChem CID4225645
Molecular FormulaC12H15ClFN3S
Molecular Weight287.79 g/mol
Exact Mass287.07
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-methylpiperazine-1-carbothioamide
SMILESCN1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C12H15ClFN3S/c1-16-4-6-17(7-5-16)12(18)15-9-2-3-11(14)10(13)8-9/h2-3,8H,4-7H2,1H3,(H,15,18)
InChIKeyXCLHXFAVBCBNBO-UHFFFAOYSA-N
XLogP2.42
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 972273
N-(3-chloro-4-fluorophenyl)-4-pyridin-1-ium-4-ylpiperazine-1-carbothioamide
CID 9095864
N-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 8561289
N-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide
CID 7325124
N-(3-chloro-4-fluorophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574283
1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221
N-(3-chloro-4-fluorophenyl)-4-pyrazin-2-ylpiperazine-1-carbothioamide
CID 3794347
N-(3-chloro-4-fluorophenyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbothioamide
CID 2795590
N-(3-chloro-4-fluorophenyl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 2030671
N-(4-fluorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide
CID 8624615
N-(3,4-dichlorophenyl)-4-methylpiperazin-4-ium-1-carbothioamide
CID 4744709
N-(3-chloro-4-fluorophenyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19293308

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-methylpiperazine-1-carbothioamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-methylpiperazine-1-carbothioamide (CID 4225645) is N-(3-chloro-4-fluorophenyl)-4-methylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-methylpiperazine-1-carbothioamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-methylpiperazine-1-carbothioamide is CN1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-methylpiperazine-1-carbothioamide?
The InChIKey is XCLHXFAVBCBNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN3S/c1-16-4-6-17(7-5-16)12(18)15-9-2-3-11(14)10(13)8-9/h2-3,8H,4-7H2,1H3,(H,15,18).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-methylpiperazine-1-carbothioamide?
N-(3-chloro-4-fluorophenyl)-4-methylpiperazine-1-carbothioamide has a molecular weight of 287.79 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-methylpiperazine-1-carbothioamide is sourced from PubChem (CID 4225645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).