3-methyl-2-(pyridin-2-ylmethylamino)benzenecarbothioamide

C14H15N3S — CID 107107768

IUPAC3-methyl-2-(pyridin-2-ylmethylamino)benzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1NCc1ccccn1
InChIInChI=1S/C14H15N3S/c1-10-5-4-7-12(14(15)18)13(10)17-9-11-6-2-3-8-16-11/h2-8,17H,9H2,1H3,(H2,15,18)
InChIKeyUMDWQBAEOPRDNK-UHFFFAOYSA-N
MW257.36 g/mol
LogP2.64
Rot. Bonds4

About 3-methyl-2-(pyridin-2-ylmethylamino)benzenecarbothioamide

3-methyl-2-(pyridin-2-ylmethylamino)benzenecarbothioamide (PubChem CID 107107768) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 3-methyl-2-(pyridin-2-ylmethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-2-(pyridin-2-ylmethylamino)benzenecarbothioamide
PubChem CID107107768
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name3-methyl-2-(pyridin-2-ylmethylamino)benzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1NCc1ccccn1
InChIInChI=1S/C14H15N3S/c1-10-5-4-7-12(14(15)18)13(10)17-9-11-6-2-3-8-16-11/h2-8,17H,9H2,1H3,(H2,15,18)
InChIKeyUMDWQBAEOPRDNK-UHFFFAOYSA-N
XLogP2.64
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 107108185
2,3-difluoro-4-(pyridin-2-ylmethylamino)benzenecarbothioamide
CID 107934445
3-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzenecarbothioamide
CID 107108148
3-methyl-2-(2-phenylethylamino)benzenecarbothioamide
CID 107107742
2-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 63306544
ethyl 3-amino-2-(pyridin-2-ylmethylamino)benzoate
CID 115934021
3-methyl-2-(methylamino)benzenecarbothioamide
CID 107107657
3-methyl-2-(3-methylbutylamino)benzenecarbothioamide
CID 107107719
3-amino-2-(pyridin-2-ylmethylamino)benzoic acid
CID 112577849
2-(2-carbamothioyl-6-methylanilino)-N-methylacetamide
CID 107107850
2-amino-3-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 16787973
1,3-dimethyl-5-(pyridin-2-ylmethylamino)pyrazole-4-carbothioamide
CID 63756682

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(pyridin-2-ylmethylamino)benzenecarbothioamide?
The IUPAC name of 3-methyl-2-(pyridin-2-ylmethylamino)benzenecarbothioamide (CID 107107768) is 3-methyl-2-(pyridin-2-ylmethylamino)benzenecarbothioamide.
What is the SMILES notation for 3-methyl-2-(pyridin-2-ylmethylamino)benzenecarbothioamide?
The canonical SMILES for 3-methyl-2-(pyridin-2-ylmethylamino)benzenecarbothioamide is Cc1cccc(C(N)=S)c1NCc1ccccn1.
What is the InChIKey of 3-methyl-2-(pyridin-2-ylmethylamino)benzenecarbothioamide?
The InChIKey is UMDWQBAEOPRDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-10-5-4-7-12(14(15)18)13(10)17-9-11-6-2-3-8-16-11/h2-8,17H,9H2,1H3,(H2,15,18).
What are the key properties of 3-methyl-2-(pyridin-2-ylmethylamino)benzenecarbothioamide?
3-methyl-2-(pyridin-2-ylmethylamino)benzenecarbothioamide has a molecular weight of 257.36 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(pyridin-2-ylmethylamino)benzenecarbothioamide is sourced from PubChem (CID 107107768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).