2-(1-pyridin-4-ylethylamino)benzenecarbothioamide

C14H15N3S — CID 43524170

IUPAC2-(1-pyridin-4-ylethylamino)benzenecarbothioamide
SMILESCC(Nc1ccccc1C(N)=S)c1ccncc1
InChIInChI=1S/C14H15N3S/c1-10(11-6-8-16-9-7-11)17-13-5-3-2-4-12(13)14(15)18/h2-10,17H,1H3,(H2,15,18)
InChIKeyDLPGUOHTXLGMGN-UHFFFAOYSA-N
MW257.36 g/mol
LogP2.89
Rot. Bonds4

About 2-(1-pyridin-4-ylethylamino)benzenecarbothioamide

2-(1-pyridin-4-ylethylamino)benzenecarbothioamide (PubChem CID 43524170) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-(1-pyridin-4-ylethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-(1-pyridin-4-ylethylamino)benzenecarbothioamide
PubChem CID43524170
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name2-(1-pyridin-4-ylethylamino)benzenecarbothioamide
SMILESCC(Nc1ccccc1C(N)=S)c1ccncc1
InChIInChI=1S/C14H15N3S/c1-10(11-6-8-16-9-7-11)17-13-5-3-2-4-12(13)14(15)18/h2-10,17H,1H3,(H2,15,18)
InChIKeyDLPGUOHTXLGMGN-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
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

5-chloro-2-(1-pyridin-4-ylethylamino)benzenecarbothioamide
CID 62494698
2-(1-thiophen-3-ylethylamino)benzenecarbothioamide
CID 62843002
2-chloro-N-(1-pyridin-4-ylethyl)aniline
CID 43194712
2-(butan-2-ylamino)benzenecarbothioamide
CID 43199919
6-(1-pyridin-4-ylethylamino)pyridine-3-carbothioamide
CID 43524173
3-[1-(2-methylphenyl)ethylamino]pyridine-4-carbothioamide
CID 114288327
2-ethylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]aniline
CID 93096842
2-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide
CID 43102436
5-chloro-2-(1-pyridin-3-ylethylamino)benzenecarbothioamide
CID 55080089
2-propyl-N-(1-pyridin-4-ylethyl)aniline
CID 43687389
2-amino-3-(1-phenylethylamino)benzamide
CID 113332401
3-(2-propan-2-ylanilino)pyridine-4-carbothioamide
CID 114288058

Frequently Asked Questions

What is the IUPAC name of 2-(1-pyridin-4-ylethylamino)benzenecarbothioamide?
The IUPAC name of 2-(1-pyridin-4-ylethylamino)benzenecarbothioamide (CID 43524170) is 2-(1-pyridin-4-ylethylamino)benzenecarbothioamide.
What is the SMILES notation for 2-(1-pyridin-4-ylethylamino)benzenecarbothioamide?
The canonical SMILES for 2-(1-pyridin-4-ylethylamino)benzenecarbothioamide is CC(Nc1ccccc1C(N)=S)c1ccncc1.
What is the InChIKey of 2-(1-pyridin-4-ylethylamino)benzenecarbothioamide?
The InChIKey is DLPGUOHTXLGMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-10(11-6-8-16-9-7-11)17-13-5-3-2-4-12(13)14(15)18/h2-10,17H,1H3,(H2,15,18).
What are the key properties of 2-(1-pyridin-4-ylethylamino)benzenecarbothioamide?
2-(1-pyridin-4-ylethylamino)benzenecarbothioamide has a molecular weight of 257.36 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-pyridin-4-ylethylamino)benzenecarbothioamide is sourced from PubChem (CID 43524170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).