4-methyl-2-N-(thian-2-ylmethyl)benzene-1,2-diamine

C13H20N2S — CID 80595363

IUPAC4-methyl-2-N-(thian-2-ylmethyl)benzene-1,2-diamine
SMILESCc1ccc(N)c(NCC2CCCCS2)c1
InChIInChI=1S/C13H20N2S/c1-10-5-6-12(14)13(8-10)15-9-11-4-2-3-7-16-11/h5-6,8,11,15H,2-4,7,9,14H2,1H3
InChIKeyNKHOCQRWZDIRJE-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.27
Rot. Bonds3

About 4-methyl-2-N-(thian-2-ylmethyl)benzene-1,2-diamine

4-methyl-2-N-(thian-2-ylmethyl)benzene-1,2-diamine (PubChem CID 80595363) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 4-methyl-2-N-(thian-2-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-methyl-2-N-(thian-2-ylmethyl)benzene-1,2-diamine
PubChem CID80595363
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name4-methyl-2-N-(thian-2-ylmethyl)benzene-1,2-diamine
SMILESCc1ccc(N)c(NCC2CCCCS2)c1
InChIInChI=1S/C13H20N2S/c1-10-5-6-12(14)13(8-10)15-9-11-4-2-3-7-16-11/h5-6,8,11,15H,2-4,7,9,14H2,1H3
InChIKeyNKHOCQRWZDIRJE-UHFFFAOYSA-N
XLogP3.27
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-(thiolan-2-ylmethylamino)benzamide
CID 80585007
4-bromo-5-fluoro-2-N-(thian-2-ylmethyl)benzene-1,2-diamine
CID 116736139
4-chloro-5-fluoro-1-N-(thian-2-ylmethyl)benzene-1,2-diamine
CID 80595124
5-methyl-2-N-(thian-2-ylmethyl)pyridine-2,3-diamine
CID 80596479
4-fluoro-5-methoxy-1-N-(thian-2-ylmethyl)benzene-1,2-diamine
CID 80595006
3-amino-N-methyl-4-(thian-2-ylmethylamino)benzenesulfonamide
CID 80596361
1-(2,5-dimethylphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600271
2-(difluoromethyl)-1-N-(thian-2-ylmethyl)benzene-1,4-diamine
CID 80594855
4-[(2-amino-5-methylanilino)methyl]cyclohexan-1-ol
CID 106120121
N-[(4-methylphenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600045
2,6-dichloro-1-N-(thian-2-ylmethyl)benzene-1,4-diamine
CID 106890621
4-N-(thian-2-ylmethyl)pyrimidine-4,6-diamine
CID 80852498

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-N-(thian-2-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 4-methyl-2-N-(thian-2-ylmethyl)benzene-1,2-diamine (CID 80595363) is 4-methyl-2-N-(thian-2-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-methyl-2-N-(thian-2-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 4-methyl-2-N-(thian-2-ylmethyl)benzene-1,2-diamine is Cc1ccc(N)c(NCC2CCCCS2)c1.
What is the InChIKey of 4-methyl-2-N-(thian-2-ylmethyl)benzene-1,2-diamine?
The InChIKey is NKHOCQRWZDIRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-10-5-6-12(14)13(8-10)15-9-11-4-2-3-7-16-11/h5-6,8,11,15H,2-4,7,9,14H2,1H3.
What are the key properties of 4-methyl-2-N-(thian-2-ylmethyl)benzene-1,2-diamine?
4-methyl-2-N-(thian-2-ylmethyl)benzene-1,2-diamine has a molecular weight of 236.38 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-N-(thian-2-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 80595363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).