N'-(3-methylphenyl)-N'-(thietan-3-yl)ethane-1,2-diamine

C12H18N2S — CID 83822938

IUPACN'-(3-methylphenyl)-N'-(thietan-3-yl)ethane-1,2-diamine
SMILESCc1cccc(N(CCN)C2CSC2)c1
InChIInChI=1S/C12H18N2S/c1-10-3-2-4-11(7-10)14(6-5-13)12-8-15-9-12/h2-4,7,12H,5-6,8-9,13H2,1H3
InChIKeyFLBGVRHKFRIXDN-UHFFFAOYSA-N
MW222.36 g/mol
LogP1.88
Rot. Bonds4

About N'-(3-methylphenyl)-N'-(thietan-3-yl)ethane-1,2-diamine

N'-(3-methylphenyl)-N'-(thietan-3-yl)ethane-1,2-diamine (PubChem CID 83822938) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is N'-(3-methylphenyl)-N'-(thietan-3-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-methylphenyl)-N'-(thietan-3-yl)ethane-1,2-diamine
PubChem CID83822938
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC NameN'-(3-methylphenyl)-N'-(thietan-3-yl)ethane-1,2-diamine
SMILESCc1cccc(N(CCN)C2CSC2)c1
InChIInChI=1S/C12H18N2S/c1-10-3-2-4-11(7-10)14(6-5-13)12-8-15-9-12/h2-4,7,12H,5-6,8-9,13H2,1H3
InChIKeyFLBGVRHKFRIXDN-UHFFFAOYSA-N
XLogP1.88
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-(3-methylphenyl)-N'-(oxolan-3-yl)propane-1,3-diamine
CID 63557163
N'-(2-methoxyphenyl)-N'-(thietan-3-yl)ethane-1,2-diamine
CID 83824641
N-cyclohexyl-N-ethyl-3-methylaniline
CID 21396772
3-N-ethyl-3-N-(3-methylphenyl)cyclopentane-1,3-diamine
CID 79467781
N-methyl-N'-(3-methylphenyl)-N,N'-bis(3,3,5,5-tetramethylcyclohexyl)hexane-1,6-diamine
CID 158136489
N-benzyl-N-cyclohexyl-3-methylaniline
CID 21396776
3-(aminomethyl)-N-methyl-N-(3-methylphenyl)oxetane-3-carboxamide
CID 115185610
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-methylaniline
CID 61076731
2-cyclopropyl-2-N-methyl-2-N-(3-methylphenyl)butane-1,2-diamine
CID 64918033
2-N',2-N',4-N',4-N',6-N',6-N',8-N',8-N'-octakis(3-methylphenyl)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene-2,2,4,4,6,6,8,8-octamine
CID 21139741
N'-butyl-N'-(3-methylphenyl)propane-1,3-diamine
CID 43136076
[4-(3-methylphenyl)thiolan-3-yl]methanamine
CID 84779915

Frequently Asked Questions

What is the IUPAC name of N'-(3-methylphenyl)-N'-(thietan-3-yl)ethane-1,2-diamine?
The IUPAC name of N'-(3-methylphenyl)-N'-(thietan-3-yl)ethane-1,2-diamine (CID 83822938) is N'-(3-methylphenyl)-N'-(thietan-3-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-(3-methylphenyl)-N'-(thietan-3-yl)ethane-1,2-diamine?
The canonical SMILES for N'-(3-methylphenyl)-N'-(thietan-3-yl)ethane-1,2-diamine is Cc1cccc(N(CCN)C2CSC2)c1.
What is the InChIKey of N'-(3-methylphenyl)-N'-(thietan-3-yl)ethane-1,2-diamine?
The InChIKey is FLBGVRHKFRIXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-10-3-2-4-11(7-10)14(6-5-13)12-8-15-9-12/h2-4,7,12H,5-6,8-9,13H2,1H3.
What are the key properties of N'-(3-methylphenyl)-N'-(thietan-3-yl)ethane-1,2-diamine?
N'-(3-methylphenyl)-N'-(thietan-3-yl)ethane-1,2-diamine has a molecular weight of 222.36 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methylphenyl)-N'-(thietan-3-yl)ethane-1,2-diamine is sourced from PubChem (CID 83822938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).