tert-butyl N-cyclopropyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate

C14H28N2O2S — CID 107246302

IUPACtert-butyl N-cyclopropyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate
SMILESCSCCCNCCN(C(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C14H28N2O2S/c1-14(2,3)18-13(17)16(12-6-7-12)10-9-15-8-5-11-19-4/h12,15H,5-11H2,1-4H3
InChIKeyKUFHDKMSCBLVRD-UHFFFAOYSA-N
MW288.46 g/mol
LogP2.73
Rot. Bonds8

About tert-butyl N-cyclopropyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate

tert-butyl N-cyclopropyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate (PubChem CID 107246302) has the molecular formula C14H28N2O2S and a molecular weight of 288.46 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate
PubChem CID107246302
Molecular FormulaC14H28N2O2S
Molecular Weight288.46 g/mol
Exact Mass288.19
IUPAC Nametert-butyl N-cyclopropyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate
SMILESCSCCCNCCN(C(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C14H28N2O2S/c1-14(2,3)18-13(17)16(12-6-7-12)10-9-15-8-5-11-19-4/h12,15H,5-11H2,1-4H3
InChIKeyKUFHDKMSCBLVRD-UHFFFAOYSA-N
XLogP2.73
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-cycloheptyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate
CID 107251907
tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111627021
tert-butyl N-cyclopropyl-N-[2-(2-methylpropylamino)ethyl]carbamate
CID 103880529
tert-butyl N-cyclopropyl-N-[3-(prop-2-ynylamino)propyl]carbamate
CID 107242920
tert-butyl N-cyclopropyl-N-[2-(2,2-dimethoxyethylamino)ethyl]carbamate
CID 107246428
tert-butyl N-cyclopropyl-N-[3-(piperidin-4-ylmethylamino)propyl]carbamate
CID 107242902
tert-butyl N-butyl-N-cyclopropylcarbamate
CID 63788161
2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]cyclohexyl]acetic acid
CID 90205224
tert-butyl N-cyclopropyl-N-[2-(oxan-3-ylmethylamino)ethyl]carbamate
CID 103921902
methyl 2-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propanoate
CID 103711065
tert-butyl N-cyclopropyl-N-[2-[(2-methylthiolan-3-yl)amino]ethyl]carbamate
CID 102672001
tert-butyl N-cyclopropyl-N-[3-(oxan-3-ylmethylamino)propyl]carbamate
CID 103922815

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate (CID 107246302) is tert-butyl N-cyclopropyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate is CSCCCNCCN(C(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate?
The InChIKey is KUFHDKMSCBLVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2S/c1-14(2,3)18-13(17)16(12-6-7-12)10-9-15-8-5-11-19-4/h12,15H,5-11H2,1-4H3.
What are the key properties of tert-butyl N-cyclopropyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate?
tert-butyl N-cyclopropyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate has a molecular weight of 288.46 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate is sourced from PubChem (CID 107246302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).