N'-(4-methylsulfanylphenyl)-2-propan-2-ylpropane-1,3-diamine

C13H22N2S — CID 107440975

IUPACN'-(4-methylsulfanylphenyl)-2-propan-2-ylpropane-1,3-diamine
SMILESCSc1ccc(NCC(CN)C(C)C)cc1
InChIInChI=1S/C13H22N2S/c1-10(2)11(8-14)9-15-12-4-6-13(16-3)7-5-12/h4-7,10-11,15H,8-9,14H2,1-3H3
InChIKeyDCTNFZJFRLRBKH-UHFFFAOYSA-N
MW238.40 g/mol
LogP3.05
Rot. Bonds6

About N'-(4-methylsulfanylphenyl)-2-propan-2-ylpropane-1,3-diamine

N'-(4-methylsulfanylphenyl)-2-propan-2-ylpropane-1,3-diamine (PubChem CID 107440975) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is N'-(4-methylsulfanylphenyl)-2-propan-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(4-methylsulfanylphenyl)-2-propan-2-ylpropane-1,3-diamine
PubChem CID107440975
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC NameN'-(4-methylsulfanylphenyl)-2-propan-2-ylpropane-1,3-diamine
SMILESCSc1ccc(NCC(CN)C(C)C)cc1
InChIInChI=1S/C13H22N2S/c1-10(2)11(8-14)9-15-12-4-6-13(16-3)7-5-12/h4-7,10-11,15H,8-9,14H2,1-3H3
InChIKeyDCTNFZJFRLRBKH-UHFFFAOYSA-N
XLogP3.05
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N'-(3,4-difluorophenyl)-2-propan-2-ylpropane-1,3-diamine
CID 107441027
(2S)-1-(4-methylsulfanylanilino)propan-2-ol
CID 93345415
N-[4-[[2-(aminomethyl)-3-methylbutyl]amino]phenyl]methanesulfonamide
CID 107441669
tert-butyl N-[3-methyl-2-[(4-methylsulfanylanilino)methyl]butyl]carbamate
CID 107440974
N'-(4-methylsulfanylphenyl)methanediamine
CID 115225438
N'-(4-fluoro-3-methylphenyl)-2-propan-2-ylpropane-1,3-diamine
CID 107442185
methyl N-[4-[[2-(aminomethyl)-3-methylbutyl]amino]phenyl]carbamate
CID 107441699
2-propan-2-yl-N'-[4-(trifluoromethoxy)phenyl]propane-1,3-diamine
CID 107441006
N'-(4-ethylsulfanylphenyl)-2-methylpropane-1,3-diamine
CID 115198290
3-methyl-2-[(4-methylsulfanylanilino)methyl]butanoic acid
CID 115250206
N'-(4-methylsulfanylphenyl)ethane-1,2-diamine
CID 15686149
2,2-dimethyl-N'-(4-methylsulfanylphenyl)butane-1,4-diamine
CID 115204721

Frequently Asked Questions

What is the IUPAC name of N'-(4-methylsulfanylphenyl)-2-propan-2-ylpropane-1,3-diamine?
The IUPAC name of N'-(4-methylsulfanylphenyl)-2-propan-2-ylpropane-1,3-diamine (CID 107440975) is N'-(4-methylsulfanylphenyl)-2-propan-2-ylpropane-1,3-diamine.
What is the SMILES notation for N'-(4-methylsulfanylphenyl)-2-propan-2-ylpropane-1,3-diamine?
The canonical SMILES for N'-(4-methylsulfanylphenyl)-2-propan-2-ylpropane-1,3-diamine is CSc1ccc(NCC(CN)C(C)C)cc1.
What is the InChIKey of N'-(4-methylsulfanylphenyl)-2-propan-2-ylpropane-1,3-diamine?
The InChIKey is DCTNFZJFRLRBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-10(2)11(8-14)9-15-12-4-6-13(16-3)7-5-12/h4-7,10-11,15H,8-9,14H2,1-3H3.
What are the key properties of N'-(4-methylsulfanylphenyl)-2-propan-2-ylpropane-1,3-diamine?
N'-(4-methylsulfanylphenyl)-2-propan-2-ylpropane-1,3-diamine has a molecular weight of 238.40 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methylsulfanylphenyl)-2-propan-2-ylpropane-1,3-diamine is sourced from PubChem (CID 107440975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).