N'-methyl-N-(thian-3-yl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine

C10H19F3N2S — CID 115882122

IUPACN'-methyl-N-(thian-3-yl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCN(CCNC1CCCSC1)CC(F)(F)F
InChIInChI=1S/C10H19F3N2S/c1-15(8-10(11,12)13)5-4-14-9-3-2-6-16-7-9/h9,14H,2-8H2,1H3
InChIKeyLURBYYJMFVYKTN-UHFFFAOYSA-N
MW256.34 g/mol
LogP1.97
Rot. Bonds5

About N'-methyl-N-(thian-3-yl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine

N'-methyl-N-(thian-3-yl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine (PubChem CID 115882122) has the molecular formula C10H19F3N2S and a molecular weight of 256.34 g/mol. Its IUPAC name is N'-methyl-N-(thian-3-yl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-methyl-N-(thian-3-yl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
PubChem CID115882122
Molecular FormulaC10H19F3N2S
Molecular Weight256.34 g/mol
Exact Mass256.12
IUPAC NameN'-methyl-N-(thian-3-yl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCN(CCNC1CCCSC1)CC(F)(F)F
InChIInChI=1S/C10H19F3N2S/c1-15(8-10(11,12)13)5-4-14-9-3-2-6-16-7-9/h9,14H,2-8H2,1H3
InChIKeyLURBYYJMFVYKTN-UHFFFAOYSA-N
XLogP1.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N',N'-diethyl-N-[(3R)-thian-3-yl]ethane-1,2-diamine
CID 94885646
(3S)-N-(3-methylbutyl)thian-3-amine
CID 94885631
N'-cyclopropyl-N'-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
CID 62975333
tert-butyl N-propan-2-yl-N-[2-(thian-3-ylamino)ethyl]carbamate
CID 107245630
N-(4-methylpentyl)thian-3-amine
CID 62871286
2,2-dimethyl-4-(thian-3-ylamino)butanoic acid
CID 122084398
1-cyclopentyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111833888
N-(2-cyclopentylethyl)-2,2,2-trifluoro-N-methylethanamine
CID 115258134
tert-butyl N-cyclopropyl-N-[3-(thian-3-ylamino)propyl]carbamate
CID 103885582
(3R)-N-(2-piperidin-1-ylethyl)thian-3-amine
CID 94887182
N-(2-cyclopentyloxyethyl)thian-3-amine
CID 63825120
1-N,1-N-dimethyl-2-N-(thian-3-yl)propane-1,2-diamine
CID 82945113

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(thian-3-yl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The IUPAC name of N'-methyl-N-(thian-3-yl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine (CID 115882122) is N'-methyl-N-(thian-3-yl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-methyl-N-(thian-3-yl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The canonical SMILES for N'-methyl-N-(thian-3-yl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine is CN(CCNC1CCCSC1)CC(F)(F)F.
What is the InChIKey of N'-methyl-N-(thian-3-yl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The InChIKey is LURBYYJMFVYKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2S/c1-15(8-10(11,12)13)5-4-14-9-3-2-6-16-7-9/h9,14H,2-8H2,1H3.
What are the key properties of N'-methyl-N-(thian-3-yl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
N'-methyl-N-(thian-3-yl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine has a molecular weight of 256.34 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(thian-3-yl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine is sourced from PubChem (CID 115882122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).