3-methyl-4-(2-pyridin-2-ylethylamino)benzenecarbothioamide

C15H17N3S — CID 54934528

IUPAC3-methyl-4-(2-pyridin-2-ylethylamino)benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1NCCc1ccccn1
InChIInChI=1S/C15H17N3S/c1-11-10-12(15(16)19)5-6-14(11)18-9-7-13-4-2-3-8-17-13/h2-6,8,10,18H,7,9H2,1H3,(H2,16,19)
InChIKeyXMELRJMTFFVBII-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.68
Rot. Bonds5

About 3-methyl-4-(2-pyridin-2-ylethylamino)benzenecarbothioamide

3-methyl-4-(2-pyridin-2-ylethylamino)benzenecarbothioamide (PubChem CID 54934528) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 3-methyl-4-(2-pyridin-2-ylethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-4-(2-pyridin-2-ylethylamino)benzenecarbothioamide
PubChem CID54934528
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name3-methyl-4-(2-pyridin-2-ylethylamino)benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1NCCc1ccccn1
InChIInChI=1S/C15H17N3S/c1-11-10-12(15(16)19)5-6-14(11)18-9-7-13-4-2-3-8-17-13/h2-6,8,10,18H,7,9H2,1H3,(H2,16,19)
InChIKeyXMELRJMTFFVBII-UHFFFAOYSA-N
XLogP2.68
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.68
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

2-(2-pyridin-2-ylethylamino)pyridine-4-carbothioamide
CID 24696486
3-methyl-4-(pyridin-2-ylmethylamino)benzoic acid
CID 6472477
3-bromo-4-(pyridin-2-ylmethylamino)benzenecarbothioamide
CID 82804317
2,5-dimethyl-N-(2-pyridin-2-ylethyl)aniline
CID 60720537
2-methyl-4-nitro-N-(2-pyridin-2-ylethyl)aniline
CID 23104828
3-methyl-4-(pyridin-2-ylmethylamino)benzoate
CID 7420321
2-methyl-N-(3-pyridin-2-ylpropyl)aniline
CID 83456107
3-methyl-4-(2-thiophen-3-ylethylamino)benzenecarbothioamide
CID 54954004
4-amino-3-(2-pyridin-2-ylethylamino)benzamide
CID 55190342
2-(2-pyridin-2-ylethylamino)benzamide
CID 70453940
4-(3-methoxypropylamino)-3-methylbenzenecarbothioamide
CID 60929588
4-amino-3-(2-pyridin-2-ylethylamino)benzoic acid
CID 82785039

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-pyridin-2-ylethylamino)benzenecarbothioamide?
The IUPAC name of 3-methyl-4-(2-pyridin-2-ylethylamino)benzenecarbothioamide (CID 54934528) is 3-methyl-4-(2-pyridin-2-ylethylamino)benzenecarbothioamide.
What is the SMILES notation for 3-methyl-4-(2-pyridin-2-ylethylamino)benzenecarbothioamide?
The canonical SMILES for 3-methyl-4-(2-pyridin-2-ylethylamino)benzenecarbothioamide is Cc1cc(C(N)=S)ccc1NCCc1ccccn1.
What is the InChIKey of 3-methyl-4-(2-pyridin-2-ylethylamino)benzenecarbothioamide?
The InChIKey is XMELRJMTFFVBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-11-10-12(15(16)19)5-6-14(11)18-9-7-13-4-2-3-8-17-13/h2-6,8,10,18H,7,9H2,1H3,(H2,16,19).
What are the key properties of 3-methyl-4-(2-pyridin-2-ylethylamino)benzenecarbothioamide?
3-methyl-4-(2-pyridin-2-ylethylamino)benzenecarbothioamide has a molecular weight of 271.39 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-pyridin-2-ylethylamino)benzenecarbothioamide is sourced from PubChem (CID 54934528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).