tert-butyl N-cyclopropyl-N-[2-[(2-methylthian-3-yl)amino]ethyl]carbamate

C16H30N2O2S — CID 107246381

IUPACtert-butyl N-cyclopropyl-N-[2-[(2-methylthian-3-yl)amino]ethyl]carbamate
SMILESCC1SCCCC1NCCN(C(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C16H30N2O2S/c1-12-14(6-5-11-21-12)17-9-10-18(13-7-8-13)15(19)20-16(2,3)4/h12-14,17H,5-11H2,1-4H3
InChIKeyRAJDFVNVIAOVJO-UHFFFAOYSA-N
MW314.50 g/mol
LogP3.26
Rot. Bonds5

About tert-butyl N-cyclopropyl-N-[2-[(2-methylthian-3-yl)amino]ethyl]carbamate

tert-butyl N-cyclopropyl-N-[2-[(2-methylthian-3-yl)amino]ethyl]carbamate (PubChem CID 107246381) has the molecular formula C16H30N2O2S and a molecular weight of 314.50 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[2-[(2-methylthian-3-yl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[2-[(2-methylthian-3-yl)amino]ethyl]carbamate
PubChem CID107246381
Molecular FormulaC16H30N2O2S
Molecular Weight314.50 g/mol
Exact Mass314.20
IUPAC Nametert-butyl N-cyclopropyl-N-[2-[(2-methylthian-3-yl)amino]ethyl]carbamate
SMILESCC1SCCCC1NCCN(C(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C16H30N2O2S/c1-12-14(6-5-11-21-12)17-9-10-18(13-7-8-13)15(19)20-16(2,3)4/h12-14,17H,5-11H2,1-4H3
InChIKeyRAJDFVNVIAOVJO-UHFFFAOYSA-N
XLogP3.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-cyclopropyl-N-[2-[(2-methylthiolan-3-yl)amino]ethyl]carbamate
CID 102672001
tert-butyl N-[2-methyl-1-[(2-methylthian-3-yl)amino]propan-2-yl]carbamate
CID 107249938
tert-butyl N-ethyl-N-[3-[(2-methylthiolan-3-yl)amino]propyl]carbamate
CID 102672059
tert-butyl N-cyclopropyl-N-[2-[(1,2,5-trimethylpiperidin-4-yl)amino]ethyl]carbamate
CID 103780871
tert-butyl N-cyclopropyl-N-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)ethyl]carbamate
CID 107246328
N'-cyclopropyl-N'-methyl-N-(2-methylthian-3-yl)ethane-1,2-diamine
CID 79956873
tert-butyl N-cyclopropyl-N-[3-(thian-3-ylamino)propyl]carbamate
CID 103885582
tert-butyl N-cyclopropyl-N-[2-(2-methylpropylamino)ethyl]carbamate
CID 103880529
tert-butyl N-cyclopropyl-N-[2-[(3-methoxycyclobutyl)amino]ethyl]carbamate
CID 104871326
tert-butyl N-cyclopropyl-N-[2-(oxepan-4-ylamino)ethyl]carbamate
CID 103894802
tert-butyl N-cyclopropyl-N-[2-(2,2-dimethoxyethylamino)ethyl]carbamate
CID 107246428
tert-butyl N-[2-(1-cyclopentylethylamino)ethyl]-N-cyclopropylcarbamate
CID 107246341

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[2-[(2-methylthian-3-yl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-[2-[(2-methylthian-3-yl)amino]ethyl]carbamate (CID 107246381) is tert-butyl N-cyclopropyl-N-[2-[(2-methylthian-3-yl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[2-[(2-methylthian-3-yl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[2-[(2-methylthian-3-yl)amino]ethyl]carbamate is CC1SCCCC1NCCN(C(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[2-[(2-methylthian-3-yl)amino]ethyl]carbamate?
The InChIKey is RAJDFVNVIAOVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2S/c1-12-14(6-5-11-21-12)17-9-10-18(13-7-8-13)15(19)20-16(2,3)4/h12-14,17H,5-11H2,1-4H3.
What are the key properties of tert-butyl N-cyclopropyl-N-[2-[(2-methylthian-3-yl)amino]ethyl]carbamate?
tert-butyl N-cyclopropyl-N-[2-[(2-methylthian-3-yl)amino]ethyl]carbamate has a molecular weight of 314.50 g/mol, XLogP of 3.26, 5 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-[(2-methylthian-3-yl)amino]ethyl]carbamate is sourced from PubChem (CID 107246381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).