4-(cyclohexanecarbonyl)-N-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide

C19H25Cl2N3OS — CID 3754161

IUPAC4-(cyclohexanecarbonyl)-N-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
SMILESO=C(C1CCCCC1)N1CCN(C(=S)NCc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H25Cl2N3OS/c20-16-7-6-14(12-17(16)21)13-22-19(26)24-10-8-23(9-11-24)18(25)15-4-2-1-3-5-15/h6-7,12,15H,1-5,8-11,13H2,(H,22,26)
InChIKeyJWXQHNHIRCXZRM-UHFFFAOYSA-N
MW414.40 g/mol
LogP4.09
Rot. Bonds3

About 4-(cyclohexanecarbonyl)-N-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide

4-(cyclohexanecarbonyl)-N-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide (PubChem CID 3754161) has the molecular formula C19H25Cl2N3OS and a molecular weight of 414.40 g/mol. Its IUPAC name is 4-(cyclohexanecarbonyl)-N-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(cyclohexanecarbonyl)-N-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
PubChem CID3754161
Molecular FormulaC19H25Cl2N3OS
Molecular Weight414.40 g/mol
Exact Mass413.11
IUPAC Name4-(cyclohexanecarbonyl)-N-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
SMILESO=C(C1CCCCC1)N1CCN(C(=S)NCc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H25Cl2N3OS/c20-16-7-6-14(12-17(16)21)13-22-19(26)24-10-8-23(9-11-24)18(25)15-4-2-1-3-5-15/h6-7,12,15H,1-5,8-11,13H2,(H,22,26)
InChIKeyJWXQHNHIRCXZRM-UHFFFAOYSA-N
XLogP4.09
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 54.09
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

4-acetyl-N-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carbothioamide
CID 3866070
cyclohexyl-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543908
N-[(4-chlorophenyl)methyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 2208369
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 55412914
1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 60629303
N-(3,4-dichlorophenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 1333024
2-[6-[4-(cyclobutanecarbonyl)piperazin-1-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 155818326
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43917450
[1-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55632984
N-[(3,4-dichlorophenyl)methyl]-1-(1H-indole-5-carbonyl)piperidine-3-carboxamide
CID 42650272
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-cyclopentylacetamide
CID 42842561
N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
CID 19653683

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexanecarbonyl)-N-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of 4-(cyclohexanecarbonyl)-N-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide (CID 3754161) is 4-(cyclohexanecarbonyl)-N-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(cyclohexanecarbonyl)-N-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-(cyclohexanecarbonyl)-N-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide is O=C(C1CCCCC1)N1CCN(C(=S)NCc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 4-(cyclohexanecarbonyl)-N-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is JWXQHNHIRCXZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl2N3OS/c20-16-7-6-14(12-17(16)21)13-22-19(26)24-10-8-23(9-11-24)18(25)15-4-2-1-3-5-15/h6-7,12,15H,1-5,8-11,13H2,(H,22,26).
What are the key properties of 4-(cyclohexanecarbonyl)-N-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide?
4-(cyclohexanecarbonyl)-N-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 414.40 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexanecarbonyl)-N-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 3754161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).