N,N-dimethyl-1-(2-methylphenyl)-N'-(thian-4-yl)ethane-1,2-diamine

C16H26N2S — CID 50981193

IUPACN,N-dimethyl-1-(2-methylphenyl)-N'-(thian-4-yl)ethane-1,2-diamine
SMILESCc1ccccc1C(CNC1CCSCC1)N(C)C
InChIInChI=1S/C16H26N2S/c1-13-6-4-5-7-15(13)16(18(2)3)12-17-14-8-10-19-11-9-14/h4-7,14,16-17H,8-12H2,1-3H3
InChIKeyUOMOSADMYBYIGL-UHFFFAOYSA-N
MW278.46 g/mol
LogP3.08
Rot. Bonds5

About N,N-dimethyl-1-(2-methylphenyl)-N'-(thian-4-yl)ethane-1,2-diamine

N,N-dimethyl-1-(2-methylphenyl)-N'-(thian-4-yl)ethane-1,2-diamine (PubChem CID 50981193) has the molecular formula C16H26N2S and a molecular weight of 278.46 g/mol. Its IUPAC name is N,N-dimethyl-1-(2-methylphenyl)-N'-(thian-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN,N-dimethyl-1-(2-methylphenyl)-N'-(thian-4-yl)ethane-1,2-diamine
PubChem CID50981193
Molecular FormulaC16H26N2S
Molecular Weight278.46 g/mol
Exact Mass278.18
IUPAC NameN,N-dimethyl-1-(2-methylphenyl)-N'-(thian-4-yl)ethane-1,2-diamine
SMILESCc1ccccc1C(CNC1CCSCC1)N(C)C
InChIInChI=1S/C16H26N2S/c1-13-6-4-5-7-15(13)16(18(2)3)12-17-14-8-10-19-11-9-14/h4-7,14,16-17H,8-12H2,1-3H3
InChIKeyUOMOSADMYBYIGL-UHFFFAOYSA-N
XLogP3.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N,N-dimethyl-1-(3-methylthiophen-2-yl)-N'-(thian-4-yl)ethane-1,2-diamine
CID 95122078
[4-[[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]amino]piperidin-1-yl]-phenylmethanone
CID 95126555
N-[2-(2-methylphenyl)butyl]cyclopropanamine
CID 79421511
1-(3-methoxyphenyl)-N,N-dimethyl-N'-(thian-4-yl)ethane-1,2-diamine
CID 43394909
N-[2-methyl-3-(2-methylphenyl)butyl]cyclopropanamine
CID 81015304
N-[2-(2-methylphenyl)-2-(2-methylpropoxy)ethyl]cyclopropanamine
CID 62105981
3-(cyclopentylamino)-2-(2-methylphenyl)propanoic acid
CID 117244178
1-cyclopropyl-N,N-dimethyl-N'-(thian-4-yl)ethane-1,2-diamine;hydrochloride
CID 115584811
4-[dimethylamino-(2-methylphenyl)methyl]-N-methylcyclohexan-1-amine
CID 116907238
N-[4-(3-methylbutoxy)-2-(2-methylphenyl)butyl]cyclopropanamine
CID 79424178
N-[2-(2-methylphenyl)-2-(3,3,3-trifluoropropoxy)ethyl]cyclopropanamine
CID 82957812
1-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-[1-(hydroxymethyl)cyclopentyl]urea
CID 125441465

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-(2-methylphenyl)-N'-(thian-4-yl)ethane-1,2-diamine?
The IUPAC name of N,N-dimethyl-1-(2-methylphenyl)-N'-(thian-4-yl)ethane-1,2-diamine (CID 50981193) is N,N-dimethyl-1-(2-methylphenyl)-N'-(thian-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N,N-dimethyl-1-(2-methylphenyl)-N'-(thian-4-yl)ethane-1,2-diamine?
The canonical SMILES for N,N-dimethyl-1-(2-methylphenyl)-N'-(thian-4-yl)ethane-1,2-diamine is Cc1ccccc1C(CNC1CCSCC1)N(C)C.
What is the InChIKey of N,N-dimethyl-1-(2-methylphenyl)-N'-(thian-4-yl)ethane-1,2-diamine?
The InChIKey is UOMOSADMYBYIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-13-6-4-5-7-15(13)16(18(2)3)12-17-14-8-10-19-11-9-14/h4-7,14,16-17H,8-12H2,1-3H3.
What are the key properties of N,N-dimethyl-1-(2-methylphenyl)-N'-(thian-4-yl)ethane-1,2-diamine?
N,N-dimethyl-1-(2-methylphenyl)-N'-(thian-4-yl)ethane-1,2-diamine has a molecular weight of 278.46 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(2-methylphenyl)-N'-(thian-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 50981193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).