N-(3-chloro-4-fluorophenyl)-4-pyridin-1-ium-4-ylpiperazine-1-carbothioamide

C16H17ClFN4S+ — CID 9095864

IUPACN-(3-chloro-4-fluorophenyl)-4-pyridin-1-ium-4-ylpiperazine-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CCN(c3cc[nH+]cc3)CC2)cc1Cl
InChIInChI=1S/C16H16ClFN4S/c17-14-11-12(1-2-15(14)18)20-16(23)22-9-7-21(8-10-22)13-3-5-19-6-4-13/h1-6,11H,7-10H2,(H,20,23)/p+1
InChIKeyRSHVERCLGGFWPV-UHFFFAOYSA-O
MW351.86 g/mol
LogP2.81
Rot. Bonds2

About N-(3-chloro-4-fluorophenyl)-4-pyridin-1-ium-4-ylpiperazine-1-carbothioamide

N-(3-chloro-4-fluorophenyl)-4-pyridin-1-ium-4-ylpiperazine-1-carbothioamide (PubChem CID 9095864) has the molecular formula C16H17ClFN4S+ and a molecular weight of 351.86 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-pyridin-1-ium-4-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-pyridin-1-ium-4-ylpiperazine-1-carbothioamide
PubChem CID9095864
Molecular FormulaC16H17ClFN4S+
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-pyridin-1-ium-4-ylpiperazine-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CCN(c3cc[nH+]cc3)CC2)cc1Cl
InChIInChI=1S/C16H16ClFN4S/c17-14-11-12(1-2-15(14)18)20-16(23)22-9-7-21(8-10-22)13-3-5-19-6-4-13/h1-6,11H,7-10H2,(H,20,23)/p+1
InChIKeyRSHVERCLGGFWPV-UHFFFAOYSA-O
XLogP2.81
TPSA32.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 52.81
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-methylpiperazine-1-carbothioamide
CID 4225645
4-(4-chlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide
CID 17298778
N-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 972273
N-(3-chloro-4-fluorophenyl)-4-pyrazin-2-ylpiperazine-1-carbothioamide
CID 3794347
N-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide
CID 7325124
N-(3-chloro-4-fluorophenyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbothioamide
CID 2795590
N-(3-chloro-4-fluorophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574283
2-chloro-4-[[4-(4-chloro-2-fluorophenyl)piperazine-1-carbothioyl]amino]benzoic acid
CID 177332601
1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221
4-(4-chlorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 19654424
N-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 8561289
N-(3-chloro-4-fluorophenyl)-4-(3-chlorophenyl)piperazine-1-carboxamide
CID 108990187

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-pyridin-1-ium-4-ylpiperazine-1-carbothioamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-pyridin-1-ium-4-ylpiperazine-1-carbothioamide (CID 9095864) is N-(3-chloro-4-fluorophenyl)-4-pyridin-1-ium-4-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-pyridin-1-ium-4-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-pyridin-1-ium-4-ylpiperazine-1-carbothioamide is Fc1ccc(NC(=S)N2CCN(c3cc[nH+]cc3)CC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-pyridin-1-ium-4-ylpiperazine-1-carbothioamide?
The InChIKey is RSHVERCLGGFWPV-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16ClFN4S/c17-14-11-12(1-2-15(14)18)20-16(23)22-9-7-21(8-10-22)13-3-5-19-6-4-13/h1-6,11H,7-10H2,(H,20,23)/p+1.
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-pyridin-1-ium-4-ylpiperazine-1-carbothioamide?
N-(3-chloro-4-fluorophenyl)-4-pyridin-1-ium-4-ylpiperazine-1-carbothioamide has a molecular weight of 351.86 g/mol, XLogP of 2.81, 2 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-pyridin-1-ium-4-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 9095864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).