N-(3,4-dichlorophenyl)-4-methylpiperazin-4-ium-1-carbothioamide

C12H16Cl2N3S+ — CID 4744709

IUPACN-(3,4-dichlorophenyl)-4-methylpiperazin-4-ium-1-carbothioamide
SMILESC[NH+]1CCN(C(=S)Nc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C12H15Cl2N3S/c1-16-4-6-17(7-5-16)12(18)15-9-2-3-10(13)11(14)8-9/h2-3,8H,4-7H2,1H3,(H,15,18)/p+1
InChIKeyMVFCUKAAQGQILZ-UHFFFAOYSA-O
MW305.25 g/mol
LogP1.52
Rot. Bonds1

About N-(3,4-dichlorophenyl)-4-methylpiperazin-4-ium-1-carbothioamide

N-(3,4-dichlorophenyl)-4-methylpiperazin-4-ium-1-carbothioamide (PubChem CID 4744709) has the molecular formula C12H16Cl2N3S+ and a molecular weight of 305.25 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-methylpiperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-4-methylpiperazin-4-ium-1-carbothioamide
PubChem CID4744709
Molecular FormulaC12H16Cl2N3S+
Molecular Weight305.25 g/mol
Exact Mass304.04
IUPAC NameN-(3,4-dichlorophenyl)-4-methylpiperazin-4-ium-1-carbothioamide
SMILESC[NH+]1CCN(C(=S)Nc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C12H15Cl2N3S/c1-16-4-6-17(7-5-16)12(18)15-9-2-3-10(13)11(14)8-9/h2-3,8H,4-7H2,1H3,(H,15,18)/p+1
InChIKeyMVFCUKAAQGQILZ-UHFFFAOYSA-O
XLogP1.52
TPSA19.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 51.52
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

N-(3,4-dichlorophenyl)morpholine-4-carbothioamide
CID 773259
4-(5-chloro-2-methylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 19655017
N-(3-chloro-4-fluorophenyl)-4-methylpiperazine-1-carbothioamide
CID 4225645
1-N,4-N-bis(3,4-dichlorophenyl)-2-methylpiperazine-1,4-dicarbothioamide
CID 20788469
N-(3,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
CID 19289339
4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide
CID 2477691
N-(3,4-dichlorophenyl)-4-pyrazin-2-ylpiperazine-1-carbothioamide
CID 3600467
2-[1-[(3,4-dichlorophenyl)carbamothioyl]piperidin-4-yl]acetic acid
CID 143208421
N-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide
CID 7325124
1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221
N-(3-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbothioamide
CID 8677257
4-benzyl-N-(3,4-dichlorophenyl)piperidine-1-carbothioamide
CID 3383275

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-4-methylpiperazin-4-ium-1-carbothioamide?
The IUPAC name of N-(3,4-dichlorophenyl)-4-methylpiperazin-4-ium-1-carbothioamide (CID 4744709) is N-(3,4-dichlorophenyl)-4-methylpiperazin-4-ium-1-carbothioamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-4-methylpiperazin-4-ium-1-carbothioamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-4-methylpiperazin-4-ium-1-carbothioamide is C[NH+]1CCN(C(=S)Nc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-(3,4-dichlorophenyl)-4-methylpiperazin-4-ium-1-carbothioamide?
The InChIKey is MVFCUKAAQGQILZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H15Cl2N3S/c1-16-4-6-17(7-5-16)12(18)15-9-2-3-10(13)11(14)8-9/h2-3,8H,4-7H2,1H3,(H,15,18)/p+1.
What are the key properties of N-(3,4-dichlorophenyl)-4-methylpiperazin-4-ium-1-carbothioamide?
N-(3,4-dichlorophenyl)-4-methylpiperazin-4-ium-1-carbothioamide has a molecular weight of 305.25 g/mol, XLogP of 1.52, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-4-methylpiperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 4744709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).