3-[(3-chloro-4-pyridinyl)-ethylamino]propanethioamide

C10H14ClN3S — CID 79841086

IUPAC3-[(3-chloro-4-pyridinyl)-ethylamino]propanethioamide
SMILESCCN(CCC(N)=S)c1ccncc1Cl
InChIInChI=1S/C10H14ClN3S/c1-2-14(6-4-10(12)15)9-3-5-13-7-8(9)11/h3,5,7H,2,4,6H2,1H3,(H2,12,15)
InChIKeyGTOIGYUNMFAHTG-UHFFFAOYSA-N
MW243.76 g/mol
LogP2.24
Rot. Bonds5

About 3-[(3-chloro-4-pyridinyl)-ethylamino]propanethioamide

3-[(3-chloro-4-pyridinyl)-ethylamino]propanethioamide (PubChem CID 79841086) has the molecular formula C10H14ClN3S and a molecular weight of 243.76 g/mol. Its IUPAC name is 3-[(3-chloro-4-pyridinyl)-ethylamino]propanethioamide.

Molecular Properties

Compound Name3-[(3-chloro-4-pyridinyl)-ethylamino]propanethioamide
PubChem CID79841086
Molecular FormulaC10H14ClN3S
Molecular Weight243.76 g/mol
Exact Mass243.06
IUPAC Name3-[(3-chloro-4-pyridinyl)-ethylamino]propanethioamide
SMILESCCN(CCC(N)=S)c1ccncc1Cl
InChIInChI=1S/C10H14ClN3S/c1-2-14(6-4-10(12)15)9-3-5-13-7-8(9)11/h3,5,7H,2,4,6H2,1H3,(H2,12,15)
InChIKeyGTOIGYUNMFAHTG-UHFFFAOYSA-N
XLogP2.24
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.76
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-chloro-4-pyridinyl)-methylamino]propanethioamide
CID 79840987
2-[(3-chloro-4-pyridinyl)-ethylamino]ethanol
CID 79770158
3-[(3-chloro-4-pyridinyl)-ethylamino]-2-methylpropanethioamide
CID 79841085
N-butyl-3-chloro-N-ethylpyridin-4-amine
CID 133352222
N-(3-amino-3-sulfanylidenepropyl)-3-chloro-N-ethylpyridine-4-carboxamide
CID 66464783
3-[(3-chloro-4-pyridinyl)-(pyridin-3-ylmethyl)amino]-N'-hydroxypropanimidamide
CID 79835452
3-[ethyl-(3-methyl-2-pyridinyl)amino]propanethioamide
CID 62253148
3-[(3-chloro-4-pyridinyl)-ethylamino]-2-methylpropanenitrile
CID 79841476
3-[ethyl(2-pyridin-3-ylethyl)amino]propanethioamide
CID 63264785
3-[(3-bromo-4-pyridinyl)-propan-2-ylamino]propanethioamide
CID 104776587
3-[ethyl(pyridin-4-ylmethyl)amino]pyridine-4-carbothioamide
CID 114288289
2-[(4-aminophenyl)methyl-(3-chloro-4-pyridinyl)amino]acetamide
CID 79841121

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-pyridinyl)-ethylamino]propanethioamide?
The IUPAC name of 3-[(3-chloro-4-pyridinyl)-ethylamino]propanethioamide (CID 79841086) is 3-[(3-chloro-4-pyridinyl)-ethylamino]propanethioamide.
What is the SMILES notation for 3-[(3-chloro-4-pyridinyl)-ethylamino]propanethioamide?
The canonical SMILES for 3-[(3-chloro-4-pyridinyl)-ethylamino]propanethioamide is CCN(CCC(N)=S)c1ccncc1Cl.
What is the InChIKey of 3-[(3-chloro-4-pyridinyl)-ethylamino]propanethioamide?
The InChIKey is GTOIGYUNMFAHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3S/c1-2-14(6-4-10(12)15)9-3-5-13-7-8(9)11/h3,5,7H,2,4,6H2,1H3,(H2,12,15).
What are the key properties of 3-[(3-chloro-4-pyridinyl)-ethylamino]propanethioamide?
3-[(3-chloro-4-pyridinyl)-ethylamino]propanethioamide has a molecular weight of 243.76 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-pyridinyl)-ethylamino]propanethioamide is sourced from PubChem (CID 79841086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).