[3-(dimethylamino)phenyl]methanethiol

C9H13NS — CID 83792343

IUPAC[3-(dimethylamino)phenyl]methanethiol
SMILESCN(C)c1cccc(CS)c1
InChIInChI=1S/C9H13NS/c1-10(2)9-5-3-4-8(6-9)7-11/h3-6,11H,7H2,1-2H3
InChIKeyKDQNZIVNZSZKTB-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.18
Rot. Bonds2

About [3-(dimethylamino)phenyl]methanethiol

[3-(dimethylamino)phenyl]methanethiol (PubChem CID 83792343) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is [3-(dimethylamino)phenyl]methanethiol.

Molecular Properties

Compound Name[3-(dimethylamino)phenyl]methanethiol
PubChem CID83792343
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name[3-(dimethylamino)phenyl]methanethiol
SMILESCN(C)c1cccc(CS)c1
InChIInChI=1S/C9H13NS/c1-10(2)9-5-3-4-8(6-9)7-11/h3-6,11H,7H2,1-2H3
InChIKeyKDQNZIVNZSZKTB-UHFFFAOYSA-N
XLogP2.18
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-3-[(N-methylanilino)methyl]aniline
CID 99811191
2-[3-(dimethylamino)phenyl]acetonitrile
CID 53403559
ethane;1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-diamine
CID 90858464
N,N-dimethyl-3-[(2-methylpropan-2-yl)oxymethyl]aniline
CID 130328244
3-(4-aminobutyl)-N,N-dimethylaniline
CID 117283311
3-(2-ethoxyethyl)-N,N-dimethylaniline
CID 142585590
N,N-dimethylaniline;phenylmethanamine
CID 159620878
N,N-dimethyl-3-(morpholin-4-ylmethyl)aniline
CID 58543772
2,3-bis[3-(dimethylamino)phenyl]propanenitrile
CID 82141215
4-[[3-(dimethylamino)phenyl]methyl-methylamino]benzonitrile
CID 133385857
N-[[3-(dimethylamino)phenyl]methyl]-3-oxobutanamide
CID 110470657
(2S)-2-amino-3-[3-(dimethylamino)phenyl]propanoic acid;dihydrochloride
CID 22950701

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)phenyl]methanethiol?
The IUPAC name of [3-(dimethylamino)phenyl]methanethiol (CID 83792343) is [3-(dimethylamino)phenyl]methanethiol.
What is the SMILES notation for [3-(dimethylamino)phenyl]methanethiol?
The canonical SMILES for [3-(dimethylamino)phenyl]methanethiol is CN(C)c1cccc(CS)c1.
What is the InChIKey of [3-(dimethylamino)phenyl]methanethiol?
The InChIKey is KDQNZIVNZSZKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-10(2)9-5-3-4-8(6-9)7-11/h3-6,11H,7H2,1-2H3.
What are the key properties of [3-(dimethylamino)phenyl]methanethiol?
[3-(dimethylamino)phenyl]methanethiol has a molecular weight of 167.28 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)phenyl]methanethiol is sourced from PubChem (CID 83792343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).