[2-[4-(dimethylamino)-2-(methylaminomethyl)phenyl]-4-pyridinyl]methanethiol

C16H21N3S — CID 58401507

IUPAC[2-[4-(dimethylamino)-2-(methylaminomethyl)phenyl]-4-pyridinyl]methanethiol
SMILESCNCc1cc(N(C)C)ccc1-c1cc(CS)ccn1
InChIInChI=1S/C16H21N3S/c1-17-10-13-9-14(19(2)3)4-5-15(13)16-8-12(11-20)6-7-18-16/h4-9,17,20H,10-11H2,1-3H3
InChIKeyGGUAWCMQGIBDJM-UHFFFAOYSA-N
MW287.43 g/mol
LogP2.96
Rot. Bonds5

About [2-[4-(dimethylamino)-2-(methylaminomethyl)phenyl]-4-pyridinyl]methanethiol

[2-[4-(dimethylamino)-2-(methylaminomethyl)phenyl]-4-pyridinyl]methanethiol (PubChem CID 58401507) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is [2-[4-(dimethylamino)-2-(methylaminomethyl)phenyl]-4-pyridinyl]methanethiol.

Molecular Properties

Compound Name[2-[4-(dimethylamino)-2-(methylaminomethyl)phenyl]-4-pyridinyl]methanethiol
PubChem CID58401507
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name[2-[4-(dimethylamino)-2-(methylaminomethyl)phenyl]-4-pyridinyl]methanethiol
SMILESCNCc1cc(N(C)C)ccc1-c1cc(CS)ccn1
InChIInChI=1S/C16H21N3S/c1-17-10-13-9-14(19(2)3)4-5-15(13)16-8-12(11-20)6-7-18-16/h4-9,17,20H,10-11H2,1-3H3
InChIKeyGGUAWCMQGIBDJM-UHFFFAOYSA-N
XLogP2.96
TPSA28.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,4-dimethylphenyl)-4-pyridinyl]methanethiol
CID 58401383
4-fluoro-N,N-dimethyl-3-(methylaminomethyl)aniline
CID 84750842
[2-(dimethylamino)-4-pyridinyl]methanethiol
CID 45088961
N,N-dimethyl-2-[3-(methylaminomethyl)benzene-2-id-1-yl]pyridin-4-amine;N,N-dimethyl-3-[4-(methylaminomethyl)-2-pyridinyl]benzene-2-id-1-amine;platinum(2+)
CID 58401813
N,N,3-trimethyl-4-(methylaminomethyl)aniline
CID 62135688
[2-[2,3-bis(methylaminomethyl)phenyl]-4-pyridinyl]methanol
CID 58401575
[3-(dimethylamino)phenyl]methanethiol
CID 83792343
1-(5-methoxy-2-pyrazin-2-ylphenyl)-N-methylmethanamine
CID 114077969
2-[4-(dimethylamino)phenyl]-N,N-dimethylpyridin-4-amine
CID 54101917
methyl 3-[2-[4-(dimethylamino)-2-pyridinyl]-4-pyridinyl]propanoate
CID 170630320
3-[2-[4-(dimethylamino)-2-pyridinyl]-4-pyridinyl]propanoic acid
CID 170630375
2-(3-methoxybenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;[3-[4-(methylaminomethyl)-2-pyridinyl]benzene-4-id-1-yl]methanol;platinum(2+)
CID 58401495

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)-2-(methylaminomethyl)phenyl]-4-pyridinyl]methanethiol?
The IUPAC name of [2-[4-(dimethylamino)-2-(methylaminomethyl)phenyl]-4-pyridinyl]methanethiol (CID 58401507) is [2-[4-(dimethylamino)-2-(methylaminomethyl)phenyl]-4-pyridinyl]methanethiol.
What is the SMILES notation for [2-[4-(dimethylamino)-2-(methylaminomethyl)phenyl]-4-pyridinyl]methanethiol?
The canonical SMILES for [2-[4-(dimethylamino)-2-(methylaminomethyl)phenyl]-4-pyridinyl]methanethiol is CNCc1cc(N(C)C)ccc1-c1cc(CS)ccn1.
What is the InChIKey of [2-[4-(dimethylamino)-2-(methylaminomethyl)phenyl]-4-pyridinyl]methanethiol?
The InChIKey is GGUAWCMQGIBDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-17-10-13-9-14(19(2)3)4-5-15(13)16-8-12(11-20)6-7-18-16/h4-9,17,20H,10-11H2,1-3H3.
What are the key properties of [2-[4-(dimethylamino)-2-(methylaminomethyl)phenyl]-4-pyridinyl]methanethiol?
[2-[4-(dimethylamino)-2-(methylaminomethyl)phenyl]-4-pyridinyl]methanethiol has a molecular weight of 287.43 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)-2-(methylaminomethyl)phenyl]-4-pyridinyl]methanethiol is sourced from PubChem (CID 58401507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).