3-methanimidoyl-4-(pyridin-3-ylmethylamino)benzenethiol

C13H13N3S — CID 143308487

IUPAC3-methanimidoyl-4-(pyridin-3-ylmethylamino)benzenethiol
SMILES[H]/N=C/c1cc(S)ccc1NCc1cccnc1
InChIInChI=1S/C13H13N3S/c14-7-11-6-12(17)3-4-13(11)16-9-10-2-1-5-15-8-10/h1-8,14,16-17H,9H2/b14-7+
InChIKeyIWBYZSVSQKXRGF-VGOFMYFVSA-N
MW243.34 g/mol
LogP2.98
Rot. Bonds4

About 3-methanimidoyl-4-(pyridin-3-ylmethylamino)benzenethiol

3-methanimidoyl-4-(pyridin-3-ylmethylamino)benzenethiol (PubChem CID 143308487) has the molecular formula C13H13N3S and a molecular weight of 243.34 g/mol. Its IUPAC name is 3-methanimidoyl-4-(pyridin-3-ylmethylamino)benzenethiol.

Molecular Properties

Compound Name3-methanimidoyl-4-(pyridin-3-ylmethylamino)benzenethiol
PubChem CID143308487
Molecular FormulaC13H13N3S
Molecular Weight243.34 g/mol
Exact Mass243.08
IUPAC Name3-methanimidoyl-4-(pyridin-3-ylmethylamino)benzenethiol
SMILES[H]/N=C/c1cc(S)ccc1NCc1cccnc1
InChIInChI=1S/C13H13N3S/c14-7-11-6-12(17)3-4-13(11)16-9-10-2-1-5-15-8-10/h1-8,14,16-17H,9H2/b14-7+
InChIKeyIWBYZSVSQKXRGF-VGOFMYFVSA-N
XLogP2.98
TPSA48.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-methanimidoyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 136623427
4-bromo-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine
CID 43115534
N-(pyridin-3-ylmethyl)pyridin-3-amine
CID 13304847
2-N-(pyridin-3-ylmethyl)benzene-1,2-diamine
CID 22184587
2-(chloromethyl)-N-(pyridin-3-ylmethyl)aniline
CID 65024391
2-methyl-N-(pyridin-3-ylmethyl)pyridin-3-amine
CID 75356077
4-[(3-fluorophenyl)methylamino]-3-methanimidoylbenzoic acid
CID 177142976
methyl 2-[3-methyl-4-(pyridin-3-ylmethylamino)phenoxy]acetate
CID 126832263
(3S)-3-[4-[[4-methanimidoyl-3-(pyridin-3-ylmethylamino)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 144624323
2-(2-methoxyethoxy)-4-methyl-N-(pyridin-3-ylmethyl)aniline
CID 60935301
5-bromo-2-(pyridin-3-ylmethylamino)benzonitrile
CID 78994250
5-tert-butyl-2-methoxy-N-(pyridin-3-ylmethyl)aniline
CID 43425876

Frequently Asked Questions

What is the IUPAC name of 3-methanimidoyl-4-(pyridin-3-ylmethylamino)benzenethiol?
The IUPAC name of 3-methanimidoyl-4-(pyridin-3-ylmethylamino)benzenethiol (CID 143308487) is 3-methanimidoyl-4-(pyridin-3-ylmethylamino)benzenethiol.
What is the SMILES notation for 3-methanimidoyl-4-(pyridin-3-ylmethylamino)benzenethiol?
The canonical SMILES for 3-methanimidoyl-4-(pyridin-3-ylmethylamino)benzenethiol is [H]/N=C/c1cc(S)ccc1NCc1cccnc1.
What is the InChIKey of 3-methanimidoyl-4-(pyridin-3-ylmethylamino)benzenethiol?
The InChIKey is IWBYZSVSQKXRGF-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H13N3S/c14-7-11-6-12(17)3-4-13(11)16-9-10-2-1-5-15-8-10/h1-8,14,16-17H,9H2/b14-7+.
What are the key properties of 3-methanimidoyl-4-(pyridin-3-ylmethylamino)benzenethiol?
3-methanimidoyl-4-(pyridin-3-ylmethylamino)benzenethiol has a molecular weight of 243.34 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methanimidoyl-4-(pyridin-3-ylmethylamino)benzenethiol is sourced from PubChem (CID 143308487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).