4-(aminosulfanylmethyl)-N-(2,5-dimethylphenyl)piperazine-1-carboxamide

C14H22N4OS — CID 141244559

IUPAC4-(aminosulfanylmethyl)-N-(2,5-dimethylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(C)c(NC(=O)N2CCN(CSN)CC2)c1
InChIInChI=1S/C14H22N4OS/c1-11-3-4-12(2)13(9-11)16-14(19)18-7-5-17(6-8-18)10-20-15/h3-4,9H,5-8,10,15H2,1-2H3,(H,16,19)
InChIKeyNPHDCAOBIZDCDD-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.02
Rot. Bonds3

About 4-(aminosulfanylmethyl)-N-(2,5-dimethylphenyl)piperazine-1-carboxamide

4-(aminosulfanylmethyl)-N-(2,5-dimethylphenyl)piperazine-1-carboxamide (PubChem CID 141244559) has the molecular formula C14H22N4OS and a molecular weight of 294.42 g/mol. Its IUPAC name is 4-(aminosulfanylmethyl)-N-(2,5-dimethylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(aminosulfanylmethyl)-N-(2,5-dimethylphenyl)piperazine-1-carboxamide
PubChem CID141244559
Molecular FormulaC14H22N4OS
Molecular Weight294.42 g/mol
Exact Mass294.15
IUPAC Name4-(aminosulfanylmethyl)-N-(2,5-dimethylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(C)c(NC(=O)N2CCN(CSN)CC2)c1
InChIInChI=1S/C14H22N4OS/c1-11-3-4-12(2)13(9-11)16-14(19)18-7-5-17(6-8-18)10-20-15/h3-4,9H,5-8,10,15H2,1-2H3,(H,16,19)
InChIKeyNPHDCAOBIZDCDD-UHFFFAOYSA-N
XLogP2.02
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dimethylphenyl)-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 6466682
N-(2,5-dimethylphenyl)-4-(2-phenylethyl)piperazine-1-carboxamide
CID 6470753
4-[(5-chlorothiophen-2-yl)methyl]-N-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 17149156
N-(2,5-dimethylphenyl)-4-(2,6-dimethylphenyl)piperazine-1-carboxamide
CID 23829397
4-(2,6-difluorophenyl)-N-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 113111598
4-[4-(dimethylamino)phenyl]-N-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 113111579
N-(2,5-dimethylphenyl)-4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]piperidine-1-carboxamide
CID 92731340
4-(2,4-difluorophenyl)-N-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 113111591
N-(2,5-dimethylphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carboxamide
CID 3680055
N-(2,5-dimethylphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 84528566
methyl 4-carbamothioyl-1-[(2,5-dimethylphenyl)carbamoyl]piperidine-4-carboxylate
CID 125499527
N-(2-amino-5-methylphenyl)pyrrolidine-1-carboxamide
CID 112557540

Frequently Asked Questions

What is the IUPAC name of 4-(aminosulfanylmethyl)-N-(2,5-dimethylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(aminosulfanylmethyl)-N-(2,5-dimethylphenyl)piperazine-1-carboxamide (CID 141244559) is 4-(aminosulfanylmethyl)-N-(2,5-dimethylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(aminosulfanylmethyl)-N-(2,5-dimethylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(aminosulfanylmethyl)-N-(2,5-dimethylphenyl)piperazine-1-carboxamide is Cc1ccc(C)c(NC(=O)N2CCN(CSN)CC2)c1.
What is the InChIKey of 4-(aminosulfanylmethyl)-N-(2,5-dimethylphenyl)piperazine-1-carboxamide?
The InChIKey is NPHDCAOBIZDCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4OS/c1-11-3-4-12(2)13(9-11)16-14(19)18-7-5-17(6-8-18)10-20-15/h3-4,9H,5-8,10,15H2,1-2H3,(H,16,19).
What are the key properties of 4-(aminosulfanylmethyl)-N-(2,5-dimethylphenyl)piperazine-1-carboxamide?
4-(aminosulfanylmethyl)-N-(2,5-dimethylphenyl)piperazine-1-carboxamide has a molecular weight of 294.42 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminosulfanylmethyl)-N-(2,5-dimethylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 141244559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).