[2-(2-pyrrolidin-1-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] thiocyanate

C15H17N5OS2 — CID 87522506

IUPAC[2-(2-pyrrolidin-1-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] thiocyanate
SMILESN#CSc1ccc2nc(NC(=O)NCCN3CCCC3)sc2c1
InChIInChI=1S/C15H17N5OS2/c16-10-22-11-3-4-12-13(9-11)23-15(18-12)19-14(21)17-5-8-20-6-1-2-7-20/h3-4,9H,1-2,5-8H2,(H2,17,18,19,21)
InChIKeyZDNWBQZVFKRBMY-UHFFFAOYSA-N
MW347.47 g/mol
LogP3.09
Rot. Bonds5

About [2-(2-pyrrolidin-1-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] thiocyanate

[2-(2-pyrrolidin-1-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] thiocyanate (PubChem CID 87522506) has the molecular formula C15H17N5OS2 and a molecular weight of 347.47 g/mol. Its IUPAC name is [2-(2-pyrrolidin-1-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] thiocyanate.

Molecular Properties

Compound Name[2-(2-pyrrolidin-1-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] thiocyanate
PubChem CID87522506
Molecular FormulaC15H17N5OS2
Molecular Weight347.47 g/mol
Exact Mass347.09
IUPAC Name[2-(2-pyrrolidin-1-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] thiocyanate
SMILESN#CSc1ccc2nc(NC(=O)NCCN3CCCC3)sc2c1
InChIInChI=1S/C15H17N5OS2/c16-10-22-11-3-4-12-13(9-11)23-15(18-12)19-14(21)17-5-8-20-6-1-2-7-20/h3-4,9H,1-2,5-8H2,(H2,17,18,19,21)
InChIKeyZDNWBQZVFKRBMY-UHFFFAOYSA-N
XLogP3.09
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
CID 38231768
[2-[2-(azepan-1-yl)ethylcarbamoylamino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate
CID 87123360
N-methyl-4-[[2-(2-piperidin-1-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
CID 142736780
1-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-piperidin-1-ylethyl)thiourea
CID 10270215
1-[6-[[6-(4-fluorophenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
CID 122362345
1-(2-morpholin-4-ylethyl)-3-[6-[[6-(oxan-4-yloxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea
CID 87578776
N-(6-bromo-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylpropanamide
CID 170553043
1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
CID 71655731
6-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-amine
CID 79142258
1-(1,3-benzothiazol-2-yl)-3-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]urea
CID 142413686
(2-methyl-1,3-benzothiazol-6-yl) thiocyanate
CID 15147661
1-(1,3-benzothiazol-2-yl)-3-[2-(2,6-dimethylpiperidin-1-yl)ethyl]urea
CID 91511220

Frequently Asked Questions

What is the IUPAC name of [2-(2-pyrrolidin-1-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] thiocyanate?
The IUPAC name of [2-(2-pyrrolidin-1-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] thiocyanate (CID 87522506) is [2-(2-pyrrolidin-1-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] thiocyanate.
What is the SMILES notation for [2-(2-pyrrolidin-1-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] thiocyanate?
The canonical SMILES for [2-(2-pyrrolidin-1-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] thiocyanate is N#CSc1ccc2nc(NC(=O)NCCN3CCCC3)sc2c1.
What is the InChIKey of [2-(2-pyrrolidin-1-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] thiocyanate?
The InChIKey is ZDNWBQZVFKRBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5OS2/c16-10-22-11-3-4-12-13(9-11)23-15(18-12)19-14(21)17-5-8-20-6-1-2-7-20/h3-4,9H,1-2,5-8H2,(H2,17,18,19,21).
What are the key properties of [2-(2-pyrrolidin-1-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] thiocyanate?
[2-(2-pyrrolidin-1-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] thiocyanate has a molecular weight of 347.47 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-pyrrolidin-1-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] thiocyanate is sourced from PubChem (CID 87522506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).