3-[(3-methyl-2-pyridinyl)methyl-propan-2-ylamino]propanethioamide

C13H21N3S — CID 112650348

IUPAC3-[(3-methyl-2-pyridinyl)methyl-propan-2-ylamino]propanethioamide
SMILESCc1cccnc1CN(CCC(N)=S)C(C)C
InChIInChI=1S/C13H21N3S/c1-10(2)16(8-6-13(14)17)9-12-11(3)5-4-7-15-12/h4-5,7,10H,6,8-9H2,1-3H3,(H2,14,17)
InChIKeyYFURJBAWXSXVGK-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.28
Rot. Bonds6

About 3-[(3-methyl-2-pyridinyl)methyl-propan-2-ylamino]propanethioamide

3-[(3-methyl-2-pyridinyl)methyl-propan-2-ylamino]propanethioamide (PubChem CID 112650348) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 3-[(3-methyl-2-pyridinyl)methyl-propan-2-ylamino]propanethioamide.

Molecular Properties

Compound Name3-[(3-methyl-2-pyridinyl)methyl-propan-2-ylamino]propanethioamide
PubChem CID112650348
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name3-[(3-methyl-2-pyridinyl)methyl-propan-2-ylamino]propanethioamide
SMILESCc1cccnc1CN(CCC(N)=S)C(C)C
InChIInChI=1S/C13H21N3S/c1-10(2)16(8-6-13(14)17)9-12-11(3)5-4-7-15-12/h4-5,7,10H,6,8-9H2,1-3H3,(H2,14,17)
InChIKeyYFURJBAWXSXVGK-UHFFFAOYSA-N
XLogP2.28
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.28
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

N'-[(3-methyl-2-pyridinyl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 112649923
3-[propan-2-yl(pyrimidin-2-ylmethyl)amino]propanethioamide
CID 62699551
3-[N-[(3-methyl-2-pyridinyl)methyl]anilino]propanethioamide
CID 115981947
ethyl 2-[(3-methyl-2-pyridinyl)methyl-propan-2-ylamino]acetate
CID 112550243
3-[[(3-methyl-2-pyridinyl)methyl-propan-2-ylamino]methyl]aniline
CID 115982039
3-[ethyl-(3-methyl-2-pyridinyl)amino]propanethioamide
CID 62253148
3-[(2-bromophenyl)methyl-propan-2-ylamino]propanethioamide
CID 54998442
N,N-dimethyl-1-(3-methyl-2-pyridinyl)methanamine
CID 20666322
N'-hydroxy-3-[propan-2-yl(pyridin-2-ylmethyl)amino]propanimidamide
CID 54998003
3-[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]propanethioamide
CID 106863520
3-(3-methyl-2-pyridinyl)propanamide
CID 20592751
3-[2-(1-methylimidazol-2-yl)ethyl-propan-2-ylamino]propanethioamide
CID 114527902

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-2-pyridinyl)methyl-propan-2-ylamino]propanethioamide?
The IUPAC name of 3-[(3-methyl-2-pyridinyl)methyl-propan-2-ylamino]propanethioamide (CID 112650348) is 3-[(3-methyl-2-pyridinyl)methyl-propan-2-ylamino]propanethioamide.
What is the SMILES notation for 3-[(3-methyl-2-pyridinyl)methyl-propan-2-ylamino]propanethioamide?
The canonical SMILES for 3-[(3-methyl-2-pyridinyl)methyl-propan-2-ylamino]propanethioamide is Cc1cccnc1CN(CCC(N)=S)C(C)C.
What is the InChIKey of 3-[(3-methyl-2-pyridinyl)methyl-propan-2-ylamino]propanethioamide?
The InChIKey is YFURJBAWXSXVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-10(2)16(8-6-13(14)17)9-12-11(3)5-4-7-15-12/h4-5,7,10H,6,8-9H2,1-3H3,(H2,14,17).
What are the key properties of 3-[(3-methyl-2-pyridinyl)methyl-propan-2-ylamino]propanethioamide?
3-[(3-methyl-2-pyridinyl)methyl-propan-2-ylamino]propanethioamide has a molecular weight of 251.40 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-2-pyridinyl)methyl-propan-2-ylamino]propanethioamide is sourced from PubChem (CID 112650348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).