N-(3,4-dimethylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide

C15H24N3OS+ — CID 8614832

IUPACN-(3,4-dimethylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CC[NH+](CCO)CC2)cc1C
InChIInChI=1S/C15H23N3OS/c1-12-3-4-14(11-13(12)2)16-15(20)18-7-5-17(6-8-18)9-10-19/h3-4,11,19H,5-10H2,1-2H3,(H,16,20)/p+1
InChIKeyPYJUDVGXGDQWKX-UHFFFAOYSA-O
MW294.44 g/mol
LogP0.19
Rot. Bonds3

About N-(3,4-dimethylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide

N-(3,4-dimethylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide (PubChem CID 8614832) has the molecular formula C15H24N3OS+ and a molecular weight of 294.44 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide
PubChem CID8614832
Molecular FormulaC15H24N3OS+
Molecular Weight294.44 g/mol
Exact Mass294.16
IUPAC NameN-(3,4-dimethylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CC[NH+](CCO)CC2)cc1C
InChIInChI=1S/C15H23N3OS/c1-12-3-4-14(11-13(12)2)16-15(20)18-7-5-17(6-8-18)9-10-19/h3-4,11,19H,5-10H2,1-2H3,(H,16,20)/p+1
InChIKeyPYJUDVGXGDQWKX-UHFFFAOYSA-O
XLogP0.19
TPSA39.94 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 50.19
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

N-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide
CID 7325124
N-(4-chloro-2-methylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide
CID 4743681
N-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide
CID 8561224
4-[butan-2-yl(methyl)amino]-N-(3,4-dimethylphenyl)piperidine-1-carbothioamide
CID 3665953
2-[4-[(3-chloro-4-methylphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide
CID 9097200
N-(3,4-dimethylphenyl)-1,5-dioxa-9-azaspiro[5.5]undecane-9-carbothioamide
CID 4996601
N-(3,4-dimethylphenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide
CID 3771524
N-(3,4-dimethylphenyl)-4-(2-methoxyphenyl)piperidine-1-carbothioamide
CID 5010652
N-(3,4-dichlorophenyl)-4-methylpiperazin-4-ium-1-carbothioamide
CID 4744709
N-(3-acetylphenyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide
CID 2712621
N-[1-[(3,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-4-methylbenzamide
CID 43814172
N'-(3,4-dimethylphenyl)-N-[2-(4-methylsulfonylpiperazin-1-ium-1-yl)ethyl]oxamide
CID 2585512

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide?
The IUPAC name of N-(3,4-dimethylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide (CID 8614832) is N-(3,4-dimethylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide is Cc1ccc(NC(=S)N2CC[NH+](CCO)CC2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide?
The InChIKey is PYJUDVGXGDQWKX-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H23N3OS/c1-12-3-4-14(11-13(12)2)16-15(20)18-7-5-17(6-8-18)9-10-19/h3-4,11,19H,5-10H2,1-2H3,(H,16,20)/p+1.
What are the key properties of N-(3,4-dimethylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide?
N-(3,4-dimethylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide has a molecular weight of 294.44 g/mol, XLogP of 0.19, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 8614832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).