N-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide

C21H28N3OS+ — CID 8561224

IUPACN-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide
SMILESCOc1ccc(C[NH+]2CCN(C(=S)Nc3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C21H27N3OS/c1-16-4-7-19(14-17(16)2)22-21(26)24-12-10-23(11-13-24)15-18-5-8-20(25-3)9-6-18/h4-9,14H,10-13,15H2,1-3H3,(H,22,26)/p+1
InChIKeyBOLVIPVKFCMQJV-UHFFFAOYSA-O
MW370.54 g/mol
LogP2.41
Rot. Bonds4

About N-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide

N-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide (PubChem CID 8561224) has the molecular formula C21H28N3OS+ and a molecular weight of 370.54 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide
PubChem CID8561224
Molecular FormulaC21H28N3OS+
Molecular Weight370.54 g/mol
Exact Mass370.19
IUPAC NameN-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide
SMILESCOc1ccc(C[NH+]2CCN(C(=S)Nc3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C21H27N3OS/c1-16-4-7-19(14-17(16)2)22-21(26)24-12-10-23(11-13-24)15-18-5-8-20(25-3)9-6-18/h4-9,14H,10-13,15H2,1-3H3,(H,22,26)/p+1
InChIKeyBOLVIPVKFCMQJV-UHFFFAOYSA-O
XLogP2.41
TPSA28.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dimethylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide
CID 8614832
4-benzyl-N-(4-phenoxyphenyl)piperazin-4-ium-1-carbothioamide
CID 7237332
N-(3-methoxyphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide
CID 8600516
4-benzyl-N-(4-chlorophenyl)piperazin-4-ium-1-carbothioamide
CID 3585498
N-(4-methoxyphenyl)piperidine-1-carbothioamide
CID 883440
N-(3,4-dimethylphenyl)-4-(2-methoxyphenyl)piperidine-1-carbothioamide
CID 5010652
4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)piperazin-4-ium-1-carbothioamide
CID 9240451
3-[(4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide
CID 4095866
N-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 8561289
4-[(3,4-dichlorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide
CID 2170853
N-(4-acetylphenyl)-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide
CID 7470287
2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide
CID 9217793

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide?
The IUPAC name of N-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide (CID 8561224) is N-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide is COc1ccc(C[NH+]2CCN(C(=S)Nc3ccc(C)c(C)c3)CC2)cc1.
What is the InChIKey of N-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide?
The InChIKey is BOLVIPVKFCMQJV-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3OS/c1-16-4-7-19(14-17(16)2)22-21(26)24-12-10-23(11-13-24)15-18-5-8-20(25-3)9-6-18/h4-9,14H,10-13,15H2,1-3H3,(H,22,26)/p+1.
What are the key properties of N-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide?
N-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide has a molecular weight of 370.54 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 8561224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).