tert-butyl N-[2-(1,4-diazepane-1-carbothioylamino)ethyl]carbamate

C13H26N4O2S — CID 84557436

IUPACtert-butyl N-[2-(1,4-diazepane-1-carbothioylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=S)N1CCCNCC1
InChIInChI=1S/C13H26N4O2S/c1-13(2,3)19-12(18)16-7-6-15-11(20)17-9-4-5-14-8-10-17/h14H,4-10H2,1-3H3,(H,15,20)(H,16,18)
InChIKeyFRQOOSKGBIMKOM-UHFFFAOYSA-N
MW302.44 g/mol
LogP0.68
Rot. Bonds3

About tert-butyl N-[2-(1,4-diazepane-1-carbothioylamino)ethyl]carbamate

tert-butyl N-[2-(1,4-diazepane-1-carbothioylamino)ethyl]carbamate (PubChem CID 84557436) has the molecular formula C13H26N4O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is tert-butyl N-[2-(1,4-diazepane-1-carbothioylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(1,4-diazepane-1-carbothioylamino)ethyl]carbamate
PubChem CID84557436
Molecular FormulaC13H26N4O2S
Molecular Weight302.44 g/mol
Exact Mass302.18
IUPAC Nametert-butyl N-[2-(1,4-diazepane-1-carbothioylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=S)N1CCCNCC1
InChIInChI=1S/C13H26N4O2S/c1-13(2,3)19-12(18)16-7-6-15-11(20)17-9-4-5-14-8-10-17/h14H,4-10H2,1-3H3,(H,15,20)(H,16,18)
InChIKeyFRQOOSKGBIMKOM-UHFFFAOYSA-N
XLogP0.68
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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tert-butyl N-(4-piperazin-1-ylbutyl)carbamate
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tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 26384928
tert-butyl N-[2-(azetidin-3-ylamino)ethyl]carbamate
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tert-butyl 1,4-diazocane-1-carboxylate
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tert-butyl N-(5-oxo-5-pyrrolidin-1-ylpentyl)carbamate
CID 22027804
tert-butyl N-[4-(azepan-1-yl)-4-oxobutyl]carbamate
CID 24688946
tert-butyl N-[[4-[(piperazine-1-carbonylamino)methyl]phenyl]methyl]carbamate
CID 22285081
tert-butyl N-[2-(2-piperidin-4-ylethylamino)ethyl]carbamate
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N-ethylpiperazine-1-carbothioamide
CID 13077529
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CID 19420462

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(1,4-diazepane-1-carbothioylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(1,4-diazepane-1-carbothioylamino)ethyl]carbamate (CID 84557436) is tert-butyl N-[2-(1,4-diazepane-1-carbothioylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(1,4-diazepane-1-carbothioylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(1,4-diazepane-1-carbothioylamino)ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=S)N1CCCNCC1.
What is the InChIKey of tert-butyl N-[2-(1,4-diazepane-1-carbothioylamino)ethyl]carbamate?
The InChIKey is FRQOOSKGBIMKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O2S/c1-13(2,3)19-12(18)16-7-6-15-11(20)17-9-4-5-14-8-10-17/h14H,4-10H2,1-3H3,(H,15,20)(H,16,18).
What are the key properties of tert-butyl N-[2-(1,4-diazepane-1-carbothioylamino)ethyl]carbamate?
tert-butyl N-[2-(1,4-diazepane-1-carbothioylamino)ethyl]carbamate has a molecular weight of 302.44 g/mol, XLogP of 0.68, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(1,4-diazepane-1-carbothioylamino)ethyl]carbamate is sourced from PubChem (CID 84557436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).