tert-butyl N-propan-2-yl-N-[2-(thian-3-ylamino)ethyl]carbamate

C15H30N2O2S — CID 107245630

IUPACtert-butyl N-propan-2-yl-N-[2-(thian-3-ylamino)ethyl]carbamate
SMILESCC(C)N(CCNC1CCCSC1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H30N2O2S/c1-12(2)17(14(18)19-15(3,4)5)9-8-16-13-7-6-10-20-11-13/h12-13,16H,6-11H2,1-5H3
InChIKeyMWXPZNHVOOBNNQ-UHFFFAOYSA-N
MW302.48 g/mol
LogP3.12
Rot. Bonds5

About tert-butyl N-propan-2-yl-N-[2-(thian-3-ylamino)ethyl]carbamate

tert-butyl N-propan-2-yl-N-[2-(thian-3-ylamino)ethyl]carbamate (PubChem CID 107245630) has the molecular formula C15H30N2O2S and a molecular weight of 302.48 g/mol. Its IUPAC name is tert-butyl N-propan-2-yl-N-[2-(thian-3-ylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-propan-2-yl-N-[2-(thian-3-ylamino)ethyl]carbamate
PubChem CID107245630
Molecular FormulaC15H30N2O2S
Molecular Weight302.48 g/mol
Exact Mass302.20
IUPAC Nametert-butyl N-propan-2-yl-N-[2-(thian-3-ylamino)ethyl]carbamate
SMILESCC(C)N(CCNC1CCCSC1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H30N2O2S/c1-12(2)17(14(18)19-15(3,4)5)9-8-16-13-7-6-10-20-11-13/h12-13,16H,6-11H2,1-5H3
InChIKeyMWXPZNHVOOBNNQ-UHFFFAOYSA-N
XLogP3.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.48
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-cyclopropyl-N-[3-(thian-3-ylamino)propyl]carbamate
CID 103885582
tert-butyl N-[2-[(3-methylcyclobutyl)amino]ethyl]-N-propan-2-ylcarbamate
CID 107245712
tert-butyl N-[2-[(5-methylthiolan-3-yl)amino]ethyl]-N-propan-2-ylcarbamate
CID 107245575
tert-butyl N-(2-hydroxypropyl)-N-[2-(thiolan-3-ylamino)ethyl]carbamate
CID 107257189
tert-butyl N-[2-[(3-methoxycyclobutyl)amino]ethyl]-N-propan-2-ylcarbamate
CID 107246003
tert-butyl N-[2-[(4-methylcyclohexyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245646
tert-butyl N-(thian-3-yl)carbamate
CID 14024569
2,2-dimethyl-4-(thian-3-ylamino)butanoic acid
CID 122084398
tert-butyl N-propan-2-yl-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate
CID 107245675
N',N'-diethyl-N-[(3R)-thian-3-yl]ethane-1,2-diamine
CID 94885646
(3S)-N-(3-methylbutyl)thian-3-amine
CID 94885631
tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate
CID 110992169

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-propan-2-yl-N-[2-(thian-3-ylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-propan-2-yl-N-[2-(thian-3-ylamino)ethyl]carbamate (CID 107245630) is tert-butyl N-propan-2-yl-N-[2-(thian-3-ylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-propan-2-yl-N-[2-(thian-3-ylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-propan-2-yl-N-[2-(thian-3-ylamino)ethyl]carbamate is CC(C)N(CCNC1CCCSC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-propan-2-yl-N-[2-(thian-3-ylamino)ethyl]carbamate?
The InChIKey is MWXPZNHVOOBNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O2S/c1-12(2)17(14(18)19-15(3,4)5)9-8-16-13-7-6-10-20-11-13/h12-13,16H,6-11H2,1-5H3.
What are the key properties of tert-butyl N-propan-2-yl-N-[2-(thian-3-ylamino)ethyl]carbamate?
tert-butyl N-propan-2-yl-N-[2-(thian-3-ylamino)ethyl]carbamate has a molecular weight of 302.48 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-propan-2-yl-N-[2-(thian-3-ylamino)ethyl]carbamate is sourced from PubChem (CID 107245630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).