4-(naphthalen-1-ylmethyl)-N-prop-2-enylpiperazin-4-ium-1-carbothioamide

C19H24N3S+ — CID 9097476

IUPAC4-(naphthalen-1-ylmethyl)-N-prop-2-enylpiperazin-4-ium-1-carbothioamide
SMILESC=CCNC(=S)N1CC[NH+](Cc2cccc3ccccc23)CC1
InChIInChI=1S/C19H23N3S/c1-2-10-20-19(23)22-13-11-21(12-14-22)15-17-8-5-7-16-6-3-4-9-18(16)17/h2-9H,1,10-15H2,(H,20,23)/p+1
InChIKeySGSKTTCQEZBCGV-UHFFFAOYSA-O
MW326.49 g/mol
LogP1.60
Rot. Bonds4

About 4-(naphthalen-1-ylmethyl)-N-prop-2-enylpiperazin-4-ium-1-carbothioamide

4-(naphthalen-1-ylmethyl)-N-prop-2-enylpiperazin-4-ium-1-carbothioamide (PubChem CID 9097476) has the molecular formula C19H24N3S+ and a molecular weight of 326.49 g/mol. Its IUPAC name is 4-(naphthalen-1-ylmethyl)-N-prop-2-enylpiperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound Name4-(naphthalen-1-ylmethyl)-N-prop-2-enylpiperazin-4-ium-1-carbothioamide
PubChem CID9097476
Molecular FormulaC19H24N3S+
Molecular Weight326.49 g/mol
Exact Mass326.17
IUPAC Name4-(naphthalen-1-ylmethyl)-N-prop-2-enylpiperazin-4-ium-1-carbothioamide
SMILESC=CCNC(=S)N1CC[NH+](Cc2cccc3ccccc23)CC1
InChIInChI=1S/C19H23N3S/c1-2-10-20-19(23)22-13-11-21(12-14-22)15-17-8-5-7-16-6-3-4-9-18(16)17/h2-9H,1,10-15H2,(H,20,23)/p+1
InChIKeySGSKTTCQEZBCGV-UHFFFAOYSA-O
XLogP1.60
TPSA19.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylsulfanylpropyl)-4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbothioamide
CID 9097510
[2-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 8694493
4-[(2-fluorophenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide
CID 8726052
1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone
CID 4754444
3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]butan-1-one
CID 4742437
N-(2,3-dimethylphenyl)-2-[4-(prop-2-enylcarbamothioyl)piperazin-1-ium-1-yl]acetamide
CID 9215160
4-benzyl-N-prop-2-enylpiperidine-1-carbothioamide
CID 19654179
4-naphthalen-2-ylsulfonyl-N-prop-2-enylpiperazine-1-carbothioamide
CID 42993067
2-naphthalen-1-yl-N-prop-2-enylacetamide
CID 60636686
(3,4-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9397338
methyl-[2-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[2-oxo-2-(propylamino)ethyl]azanium
CID 8790151
4-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile
CID 9397229

Frequently Asked Questions

What is the IUPAC name of 4-(naphthalen-1-ylmethyl)-N-prop-2-enylpiperazin-4-ium-1-carbothioamide?
The IUPAC name of 4-(naphthalen-1-ylmethyl)-N-prop-2-enylpiperazin-4-ium-1-carbothioamide (CID 9097476) is 4-(naphthalen-1-ylmethyl)-N-prop-2-enylpiperazin-4-ium-1-carbothioamide.
What is the SMILES notation for 4-(naphthalen-1-ylmethyl)-N-prop-2-enylpiperazin-4-ium-1-carbothioamide?
The canonical SMILES for 4-(naphthalen-1-ylmethyl)-N-prop-2-enylpiperazin-4-ium-1-carbothioamide is C=CCNC(=S)N1CC[NH+](Cc2cccc3ccccc23)CC1.
What is the InChIKey of 4-(naphthalen-1-ylmethyl)-N-prop-2-enylpiperazin-4-ium-1-carbothioamide?
The InChIKey is SGSKTTCQEZBCGV-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23N3S/c1-2-10-20-19(23)22-13-11-21(12-14-22)15-17-8-5-7-16-6-3-4-9-18(16)17/h2-9H,1,10-15H2,(H,20,23)/p+1.
What are the key properties of 4-(naphthalen-1-ylmethyl)-N-prop-2-enylpiperazin-4-ium-1-carbothioamide?
4-(naphthalen-1-ylmethyl)-N-prop-2-enylpiperazin-4-ium-1-carbothioamide has a molecular weight of 326.49 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(naphthalen-1-ylmethyl)-N-prop-2-enylpiperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 9097476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).