tert-butyl N-[1-cyclopropyl-2-(thian-4-ylamino)ethyl]carbamate

C15H28N2O2S — CID 103872279

IUPACtert-butyl N-[1-cyclopropyl-2-(thian-4-ylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CNC1CCSCC1)C1CC1
InChIInChI=1S/C15H28N2O2S/c1-15(2,3)19-14(18)17-13(11-4-5-11)10-16-12-6-8-20-9-7-12/h11-13,16H,4-10H2,1-3H3,(H,17,18)
InChIKeyQHBNIUOWZHSRCS-UHFFFAOYSA-N
MW300.47 g/mol
LogP2.77
Rot. Bonds5

About tert-butyl N-[1-cyclopropyl-2-(thian-4-ylamino)ethyl]carbamate

tert-butyl N-[1-cyclopropyl-2-(thian-4-ylamino)ethyl]carbamate (PubChem CID 103872279) has the molecular formula C15H28N2O2S and a molecular weight of 300.47 g/mol. Its IUPAC name is tert-butyl N-[1-cyclopropyl-2-(thian-4-ylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-cyclopropyl-2-(thian-4-ylamino)ethyl]carbamate
PubChem CID103872279
Molecular FormulaC15H28N2O2S
Molecular Weight300.47 g/mol
Exact Mass300.19
IUPAC Nametert-butyl N-[1-cyclopropyl-2-(thian-4-ylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CNC1CCSCC1)C1CC1
InChIInChI=1S/C15H28N2O2S/c1-15(2,3)19-14(18)17-13(11-4-5-11)10-16-12-6-8-20-9-7-12/h11-13,16H,4-10H2,1-3H3,(H,17,18)
InChIKeyQHBNIUOWZHSRCS-UHFFFAOYSA-N
XLogP2.77
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-cyclopropyl-2-[(4-hydroxycyclohexyl)amino]ethyl]carbamate
CID 107243978
tert-butyl N-[2-[(1-acetylpiperidin-4-yl)amino]-1-cyclopropylethyl]carbamate
CID 103872239
tert-butyl N-[1-cyclopropyl-2-[(1-prop-2-ynylpiperidin-4-yl)amino]ethyl]carbamate
CID 103905921
tert-butyl N-[1-cyclopropyl-2-[(2,6-dimethylcyclohexyl)amino]ethyl]carbamate
CID 107243980
tert-butyl N-[1-cyclopropyl-2-[(3,3-dimethylcyclohexyl)amino]ethyl]carbamate
CID 107244003
tert-butyl N-[1-cyclopropyl-2-[(2-ethyl-2-methyloxan-4-yl)amino]ethyl]carbamate
CID 107243982
tert-butyl N-[1-cyclopropyl-2-[(3-methoxy-3-methylbutyl)amino]ethyl]carbamate
CID 107244038
tert-butyl N-[1-cyclopropyl-2-[(2-ethylcyclohexyl)amino]ethyl]carbamate
CID 107244035
tert-butyl N-[(1S)-1-cyclopentyl-2-hydroxyethyl]carbamate
CID 91195138
tert-butyl N-[1-cyclopropyl-2-(hexylamino)ethyl]carbamate
CID 107243932
tert-butyl N-[1-cyclopropyl-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]ethyl]carbamate
CID 103905930
tert-butyl N-[(2S)-1-(cyclopropylamino)propan-2-yl]carbamate;hydrochloride
CID 68943833

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-cyclopropyl-2-(thian-4-ylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-cyclopropyl-2-(thian-4-ylamino)ethyl]carbamate (CID 103872279) is tert-butyl N-[1-cyclopropyl-2-(thian-4-ylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-cyclopropyl-2-(thian-4-ylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-cyclopropyl-2-(thian-4-ylamino)ethyl]carbamate is CC(C)(C)OC(=O)NC(CNC1CCSCC1)C1CC1.
What is the InChIKey of tert-butyl N-[1-cyclopropyl-2-(thian-4-ylamino)ethyl]carbamate?
The InChIKey is QHBNIUOWZHSRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2S/c1-15(2,3)19-14(18)17-13(11-4-5-11)10-16-12-6-8-20-9-7-12/h11-13,16H,4-10H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[1-cyclopropyl-2-(thian-4-ylamino)ethyl]carbamate?
tert-butyl N-[1-cyclopropyl-2-(thian-4-ylamino)ethyl]carbamate has a molecular weight of 300.47 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-cyclopropyl-2-(thian-4-ylamino)ethyl]carbamate is sourced from PubChem (CID 103872279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).