4-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylpiperazin-4-ium-1-carbothioamide

C19H28N3O2S+ — CID 7099607

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylpiperazin-4-ium-1-carbothioamide
SMILESS=C(NC1CCCCC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H27N3O2S/c25-19(20-16-4-2-1-3-5-16)22-10-8-21(9-11-22)13-15-6-7-17-18(12-15)24-14-23-17/h6-7,12,16H,1-5,8-11,13-14H2,(H,20,25)/p+1
InChIKeyJJHBNJFCOJVPQX-UHFFFAOYSA-O
MW362.52 g/mol
LogP1.32
Rot. Bonds3

About 4-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylpiperazin-4-ium-1-carbothioamide

4-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylpiperazin-4-ium-1-carbothioamide (PubChem CID 7099607) has the molecular formula C19H28N3O2S+ and a molecular weight of 362.52 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylpiperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylpiperazin-4-ium-1-carbothioamide
PubChem CID7099607
Molecular FormulaC19H28N3O2S+
Molecular Weight362.52 g/mol
Exact Mass362.19
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylpiperazin-4-ium-1-carbothioamide
SMILESS=C(NC1CCCCC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H27N3O2S/c25-19(20-16-4-2-1-3-5-16)22-10-8-21(9-11-22)13-15-6-7-17-18(12-15)24-14-23-17/h6-7,12,16H,1-5,8-11,13-14H2,(H,20,25)/p+1
InChIKeyJJHBNJFCOJVPQX-UHFFFAOYSA-O
XLogP1.32
TPSA38.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbothioamide
CID 11917842
4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazin-4-ium-1-carbothioamide
CID 4742430
trans-(1S,2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]cyclohexane-1-carboxylate
CID 7645892
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 7310180
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 8558048
[(3R)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone
CID 6937903
2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-cyclopropylpyrazolidine-1-carbothioamide
CID 3852196
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[5-(4-bromophenyl)furan-2-yl]methanethione
CID 2455028
N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide
CID 43384686
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-cyclopropylpropanamide
CID 8546666
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexylacetamide
CID 17405781
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(5-methylfuran-2-yl)methanone
CID 4746192

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylpiperazin-4-ium-1-carbothioamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylpiperazin-4-ium-1-carbothioamide (CID 7099607) is 4-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylpiperazin-4-ium-1-carbothioamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylpiperazin-4-ium-1-carbothioamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylpiperazin-4-ium-1-carbothioamide is S=C(NC1CCCCC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylpiperazin-4-ium-1-carbothioamide?
The InChIKey is JJHBNJFCOJVPQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H27N3O2S/c25-19(20-16-4-2-1-3-5-16)22-10-8-21(9-11-22)13-15-6-7-17-18(12-15)24-14-23-17/h6-7,12,16H,1-5,8-11,13-14H2,(H,20,25)/p+1.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylpiperazin-4-ium-1-carbothioamide?
4-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylpiperazin-4-ium-1-carbothioamide has a molecular weight of 362.52 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylpiperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 7099607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).