4-(2,4-dichlorobenzoyl)piperazine-1-carbothioamide

C12H13Cl2N3OS — CID 2050568

IUPAC4-(2,4-dichlorobenzoyl)piperazine-1-carbothioamide
SMILESNC(=S)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C12H13Cl2N3OS/c13-8-1-2-9(10(14)7-8)11(18)16-3-5-17(6-4-16)12(15)19/h1-2,7H,3-6H2,(H2,15,19)
InChIKeyKQKJAJQWOYIDBO-UHFFFAOYSA-N
MW318.23 g/mol
LogP1.99
Rot. Bonds1

About 4-(2,4-dichlorobenzoyl)piperazine-1-carbothioamide

4-(2,4-dichlorobenzoyl)piperazine-1-carbothioamide (PubChem CID 2050568) has the molecular formula C12H13Cl2N3OS and a molecular weight of 318.23 g/mol. Its IUPAC name is 4-(2,4-dichlorobenzoyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2,4-dichlorobenzoyl)piperazine-1-carbothioamide
PubChem CID2050568
Molecular FormulaC12H13Cl2N3OS
Molecular Weight318.23 g/mol
Exact Mass317.02
IUPAC Name4-(2,4-dichlorobenzoyl)piperazine-1-carbothioamide
SMILESNC(=S)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C12H13Cl2N3OS/c13-8-1-2-9(10(14)7-8)11(18)16-3-5-17(6-4-16)12(15)19/h1-2,7H,3-6H2,(H2,15,19)
InChIKeyKQKJAJQWOYIDBO-UHFFFAOYSA-N
XLogP1.99
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 51.99
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

1-(2,4-dichlorobenzoyl)piperidin-4-one
CID 24690626
(4-aminopiperidin-1-yl)-(2,4-dichlorophenyl)methanone;hydrochloride
CID 119376590
[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-(4-hydroxyphenyl)methanone
CID 2050587
(2,4-dichlorophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 110721545
[4-(2-bromobenzoyl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 55660753
3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-oxopropanoate
CID 2050573
[4-(aminomethyl)phenyl]-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119281987
2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]propanoic acid
CID 62317244
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 108569544
[4-(2-chloro-3-methylbenzoyl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 166358091
(2,4-dichlorophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671362
4-(2,4-dichlorobenzoyl)piperazin-2-one
CID 30288935

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorobenzoyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(2,4-dichlorobenzoyl)piperazine-1-carbothioamide (CID 2050568) is 4-(2,4-dichlorobenzoyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2,4-dichlorobenzoyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(2,4-dichlorobenzoyl)piperazine-1-carbothioamide is NC(=S)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 4-(2,4-dichlorobenzoyl)piperazine-1-carbothioamide?
The InChIKey is KQKJAJQWOYIDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3OS/c13-8-1-2-9(10(14)7-8)11(18)16-3-5-17(6-4-16)12(15)19/h1-2,7H,3-6H2,(H2,15,19).
What are the key properties of 4-(2,4-dichlorobenzoyl)piperazine-1-carbothioamide?
4-(2,4-dichlorobenzoyl)piperazine-1-carbothioamide has a molecular weight of 318.23 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorobenzoyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2050568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).