2-[4-[(3-chloro-4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide

C17H24ClN4OS+ — CID 9097200

IUPAC2-[4-[(3-chloro-4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide
SMILESCc1ccc(NC(=S)N2CC[NH+](CC(=O)NC3CC3)CC2)cc1Cl
InChIInChI=1S/C17H23ClN4OS/c1-12-2-3-14(10-15(12)18)20-17(24)22-8-6-21(7-9-22)11-16(23)19-13-4-5-13/h2-3,10,13H,4-9,11H2,1H3,(H,19,23)(H,20,24)/p+1
InChIKeyAMOJLWQHOWIZPR-UHFFFAOYSA-O
MW367.93 g/mol
LogP0.82
Rot. Bonds4

About 2-[4-[(3-chloro-4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide

2-[4-[(3-chloro-4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide (PubChem CID 9097200) has the molecular formula C17H24ClN4OS+ and a molecular weight of 367.93 g/mol. Its IUPAC name is 2-[4-[(3-chloro-4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[4-[(3-chloro-4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide
PubChem CID9097200
Molecular FormulaC17H24ClN4OS+
Molecular Weight367.93 g/mol
Exact Mass367.14
IUPAC Name2-[4-[(3-chloro-4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide
SMILESCc1ccc(NC(=S)N2CC[NH+](CC(=O)NC3CC3)CC2)cc1Cl
InChIInChI=1S/C17H23ClN4OS/c1-12-2-3-14(10-15(12)18)20-17(24)22-8-6-21(7-9-22)11-16(23)19-13-4-5-13/h2-3,10,13H,4-9,11H2,1H3,(H,19,23)(H,20,24)/p+1
InChIKeyAMOJLWQHOWIZPR-UHFFFAOYSA-O
XLogP0.82
TPSA48.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.93
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3-bromophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide
CID 9237112
4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide
CID 2477691
N-(3-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbothioamide
CID 8677257
1-(3-chloro-4-methylphenyl)-3-cyclopropylurea
CID 6469220
N'-(3-chloro-4-methylphenyl)-N-cycloheptylpropanediamide
CID 108951589
2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9214271
N-(3,4-dimethylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide
CID 8614832
N-(3,4-dichlorophenyl)-4-methylpiperazin-4-ium-1-carbothioamide
CID 4744709
N-(2-chlorophenyl)-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9214651
N-(2,3-dimethylphenyl)-2-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9215195
(3R)-N-(3-chloro-4-methylphenyl)-3-hydroxypiperidine-1-carbothioamide
CID 8669572
N-tert-butyl-2-[4-[(4-propan-2-ylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9213693

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chloro-4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide?
The IUPAC name of 2-[4-[(3-chloro-4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide (CID 9097200) is 2-[4-[(3-chloro-4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[4-[(3-chloro-4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[4-[(3-chloro-4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide is Cc1ccc(NC(=S)N2CC[NH+](CC(=O)NC3CC3)CC2)cc1Cl.
What is the InChIKey of 2-[4-[(3-chloro-4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide?
The InChIKey is AMOJLWQHOWIZPR-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23ClN4OS/c1-12-2-3-14(10-15(12)18)20-17(24)22-8-6-21(7-9-22)11-16(23)19-13-4-5-13/h2-3,10,13H,4-9,11H2,1H3,(H,19,23)(H,20,24)/p+1.
What are the key properties of 2-[4-[(3-chloro-4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide?
2-[4-[(3-chloro-4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide has a molecular weight of 367.93 g/mol, XLogP of 0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chloro-4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide is sourced from PubChem (CID 9097200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).