tert-butyl 4-[2-(pyridin-3-ylmethylcarbamothioylamino)ethyl]piperazine-1-carboxylate

C18H29N5O2S — CID 175194066

IUPACtert-butyl 4-[2-(pyridin-3-ylmethylcarbamothioylamino)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=S)NCc2cccnc2)CC1
InChIInChI=1S/C18H29N5O2S/c1-18(2,3)25-17(24)23-11-9-22(10-12-23)8-7-20-16(26)21-14-15-5-4-6-19-13-15/h4-6,13H,7-12,14H2,1-3H3,(H2,20,21,26)
InChIKeyXYLRUCURVYOGHJ-UHFFFAOYSA-N
MW379.53 g/mol
LogP1.60
Rot. Bonds5

About tert-butyl 4-[2-(pyridin-3-ylmethylcarbamothioylamino)ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-(pyridin-3-ylmethylcarbamothioylamino)ethyl]piperazine-1-carboxylate (PubChem CID 175194066) has the molecular formula C18H29N5O2S and a molecular weight of 379.53 g/mol. Its IUPAC name is tert-butyl 4-[2-(pyridin-3-ylmethylcarbamothioylamino)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(pyridin-3-ylmethylcarbamothioylamino)ethyl]piperazine-1-carboxylate
PubChem CID175194066
Molecular FormulaC18H29N5O2S
Molecular Weight379.53 g/mol
Exact Mass379.20
IUPAC Nametert-butyl 4-[2-(pyridin-3-ylmethylcarbamothioylamino)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=S)NCc2cccnc2)CC1
InChIInChI=1S/C18H29N5O2S/c1-18(2,3)25-17(24)23-11-9-22(10-12-23)8-7-20-16(26)21-14-15-5-4-6-19-13-15/h4-6,13H,7-12,14H2,1-3H3,(H2,20,21,26)
InChIKeyXYLRUCURVYOGHJ-UHFFFAOYSA-N
XLogP1.60
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 2761049
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CID 90413831
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tert-butyl 3-(pyridin-3-ylmethylamino)pyrrolidine-1-carboxylate
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tert-butyl 4-[2-(1,3-thiazol-5-ylmethylamino)ethyl]piperazine-1-carboxylate
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CID 22321631
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4-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
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tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373
tert-butyl 3-(pyridin-3-ylmethylamino)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 75441846
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CID 172908006

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(pyridin-3-ylmethylcarbamothioylamino)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(pyridin-3-ylmethylcarbamothioylamino)ethyl]piperazine-1-carboxylate (CID 175194066) is tert-butyl 4-[2-(pyridin-3-ylmethylcarbamothioylamino)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(pyridin-3-ylmethylcarbamothioylamino)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(pyridin-3-ylmethylcarbamothioylamino)ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCNC(=S)NCc2cccnc2)CC1.
What is the InChIKey of tert-butyl 4-[2-(pyridin-3-ylmethylcarbamothioylamino)ethyl]piperazine-1-carboxylate?
The InChIKey is XYLRUCURVYOGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2S/c1-18(2,3)25-17(24)23-11-9-22(10-12-23)8-7-20-16(26)21-14-15-5-4-6-19-13-15/h4-6,13H,7-12,14H2,1-3H3,(H2,20,21,26).
What are the key properties of tert-butyl 4-[2-(pyridin-3-ylmethylcarbamothioylamino)ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(pyridin-3-ylmethylcarbamothioylamino)ethyl]piperazine-1-carboxylate has a molecular weight of 379.53 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(pyridin-3-ylmethylcarbamothioylamino)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 175194066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).