benzyl N-[4-[(1-methylpiperidin-4-yl)sulfanylcarbothioylamino]butyl]carbamate

C19H29N3O2S2 — CID 155540447

IUPACbenzyl N-[4-[(1-methylpiperidin-4-yl)sulfanylcarbothioylamino]butyl]carbamate
SMILESCN1CCC(SC(=S)NCCCCNC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C19H29N3O2S2/c1-22-13-9-17(10-14-22)26-19(25)21-12-6-5-11-20-18(23)24-15-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3,(H,20,23)(H,21,25)
InChIKeyAWADVAIAJXQXLW-UHFFFAOYSA-N
MW395.59 g/mol
LogP3.39
Rot. Bonds8

About benzyl N-[4-[(1-methylpiperidin-4-yl)sulfanylcarbothioylamino]butyl]carbamate

benzyl N-[4-[(1-methylpiperidin-4-yl)sulfanylcarbothioylamino]butyl]carbamate (PubChem CID 155540447) has the molecular formula C19H29N3O2S2 and a molecular weight of 395.59 g/mol. Its IUPAC name is benzyl N-[4-[(1-methylpiperidin-4-yl)sulfanylcarbothioylamino]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[(1-methylpiperidin-4-yl)sulfanylcarbothioylamino]butyl]carbamate
PubChem CID155540447
Molecular FormulaC19H29N3O2S2
Molecular Weight395.59 g/mol
Exact Mass395.17
IUPAC Namebenzyl N-[4-[(1-methylpiperidin-4-yl)sulfanylcarbothioylamino]butyl]carbamate
SMILESCN1CCC(SC(=S)NCCCCNC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C19H29N3O2S2/c1-22-13-9-17(10-14-22)26-19(25)21-12-6-5-11-20-18(23)24-15-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3,(H,20,23)(H,21,25)
InChIKeyAWADVAIAJXQXLW-UHFFFAOYSA-N
XLogP3.39
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.59
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 73774920
CID 73774920
CID 73774926
CID 73774926
CID 382187
CID 382187
CID 155530334
CID 155530334
CID 155553288
CID 155553288
CID 3056703
CID 3056703
CID 46878695
CID 46878695
CID 46878696
CID 46878696
CID 14809798
CID 14809798
CID 177680593
CID 177680593
CID 15177339
CID 15177339
CID 15755194
CID 15755194

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(1-methylpiperidin-4-yl)sulfanylcarbothioylamino]butyl]carbamate?
The IUPAC name of benzyl N-[4-[(1-methylpiperidin-4-yl)sulfanylcarbothioylamino]butyl]carbamate (CID 155540447) is benzyl N-[4-[(1-methylpiperidin-4-yl)sulfanylcarbothioylamino]butyl]carbamate.
What is the SMILES notation for benzyl N-[4-[(1-methylpiperidin-4-yl)sulfanylcarbothioylamino]butyl]carbamate?
The canonical SMILES for benzyl N-[4-[(1-methylpiperidin-4-yl)sulfanylcarbothioylamino]butyl]carbamate is CN1CCC(SC(=S)NCCCCNC(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl N-[4-[(1-methylpiperidin-4-yl)sulfanylcarbothioylamino]butyl]carbamate?
The InChIKey is AWADVAIAJXQXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2S2/c1-22-13-9-17(10-14-22)26-19(25)21-12-6-5-11-20-18(23)24-15-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3,(H,20,23)(H,21,25).
What are the key properties of benzyl N-[4-[(1-methylpiperidin-4-yl)sulfanylcarbothioylamino]butyl]carbamate?
benzyl N-[4-[(1-methylpiperidin-4-yl)sulfanylcarbothioylamino]butyl]carbamate has a molecular weight of 395.59 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[(1-methylpiperidin-4-yl)sulfanylcarbothioylamino]butyl]carbamate is sourced from PubChem (CID 155540447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).