N-(3-methylsulfanylpropyl)-4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbothioamide

C20H28N3S2+ — CID 9097510

IUPACN-(3-methylsulfanylpropyl)-4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbothioamide
SMILESCSCCCNC(=S)N1CC[NH+](Cc2cccc3ccccc23)CC1
InChIInChI=1S/C20H27N3S2/c1-25-15-5-10-21-20(24)23-13-11-22(12-14-23)16-18-8-4-7-17-6-2-3-9-19(17)18/h2-4,6-9H,5,10-16H2,1H3,(H,21,24)/p+1
InChIKeyXICWTNRQSIQVOY-UHFFFAOYSA-O
MW374.60 g/mol
LogP2.17
Rot. Bonds6

About N-(3-methylsulfanylpropyl)-4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbothioamide

N-(3-methylsulfanylpropyl)-4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbothioamide (PubChem CID 9097510) has the molecular formula C20H28N3S2+ and a molecular weight of 374.60 g/mol. Its IUPAC name is N-(3-methylsulfanylpropyl)-4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound NameN-(3-methylsulfanylpropyl)-4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbothioamide
PubChem CID9097510
Molecular FormulaC20H28N3S2+
Molecular Weight374.60 g/mol
Exact Mass374.17
IUPAC NameN-(3-methylsulfanylpropyl)-4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbothioamide
SMILESCSCCCNC(=S)N1CC[NH+](Cc2cccc3ccccc23)CC1
InChIInChI=1S/C20H27N3S2/c1-25-15-5-10-21-20(24)23-13-11-22(12-14-23)16-18-8-4-7-17-6-2-3-9-19(17)18/h2-4,6-9H,5,10-16H2,1H3,(H,21,24)/p+1
InChIKeyXICWTNRQSIQVOY-UHFFFAOYSA-O
XLogP2.17
TPSA19.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.60
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylpropyl)-4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbothioamide?
The IUPAC name of N-(3-methylsulfanylpropyl)-4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbothioamide (CID 9097510) is N-(3-methylsulfanylpropyl)-4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for N-(3-methylsulfanylpropyl)-4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbothioamide?
The canonical SMILES for N-(3-methylsulfanylpropyl)-4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbothioamide is CSCCCNC(=S)N1CC[NH+](Cc2cccc3ccccc23)CC1.
What is the InChIKey of N-(3-methylsulfanylpropyl)-4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbothioamide?
The InChIKey is XICWTNRQSIQVOY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H27N3S2/c1-25-15-5-10-21-20(24)23-13-11-22(12-14-23)16-18-8-4-7-17-6-2-3-9-19(17)18/h2-4,6-9H,5,10-16H2,1H3,(H,21,24)/p+1.
What are the key properties of N-(3-methylsulfanylpropyl)-4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbothioamide?
N-(3-methylsulfanylpropyl)-4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbothioamide has a molecular weight of 374.60 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylpropyl)-4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 9097510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).