3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide

C10H16N4O2S2 — CID 114808064

IUPAC3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide
SMILESCNS(=O)(=O)N(CCC(N)=S)Cc1cccnc1
InChIInChI=1S/C10H16N4O2S2/c1-12-18(15,16)14(6-4-10(11)17)8-9-3-2-5-13-7-9/h2-3,5,7,12H,4,6,8H2,1H3,(H2,11,17)
InChIKeyXKTQXHCZHNWPFV-UHFFFAOYSA-N
MW288.40 g/mol
LogP0.02
Rot. Bonds7

About 3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide

3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide (PubChem CID 114808064) has the molecular formula C10H16N4O2S2 and a molecular weight of 288.40 g/mol. Its IUPAC name is 3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide
PubChem CID114808064
Molecular FormulaC10H16N4O2S2
Molecular Weight288.40 g/mol
Exact Mass288.07
IUPAC Name3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide
SMILESCNS(=O)(=O)N(CCC(N)=S)Cc1cccnc1
InChIInChI=1S/C10H16N4O2S2/c1-12-18(15,16)14(6-4-10(11)17)8-9-3-2-5-13-7-9/h2-3,5,7,12H,4,6,8H2,1H3,(H2,11,17)
InChIKeyXKTQXHCZHNWPFV-UHFFFAOYSA-N
XLogP0.02
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanimidamide
CID 114813467
3-[ethylsulfamoyl(pyridin-3-ylmethyl)amino]propanimidamide
CID 114813469
methyl N-[(3-amino-3-iminopropyl)-(pyridin-3-ylmethyl)sulfamoyl]carbamate
CID 114467482
3-[propylsulfamoyl(pyridin-3-ylmethyl)amino]propanimidamide
CID 114813470
3-[ethyl(2-pyridin-3-ylethyl)amino]propanethioamide
CID 63264785
N-ethyl-N-(pyridin-3-ylmethyl)ethanesulfonamide
CID 174517903
3-[(3-methyl-1,2,4-thiadiazol-5-yl)-(pyridin-3-ylmethyl)amino]propanethioamide
CID 65268022
3-[methylsulfonyl(pyridin-3-ylmethyl)amino]-N-phenylpropanamide
CID 113139932
lithium N,N-bis(pyridin-3-ylmethyl)sulfamate
CID 153347507
N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 113139886
N-benzyl-N-methyl-3-[methylsulfonyl(pyridin-3-ylmethyl)amino]propanamide
CID 113139894
3-[(5-bromo-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanethioamide
CID 29301151

Frequently Asked Questions

What is the IUPAC name of 3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide?
The IUPAC name of 3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide (CID 114808064) is 3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide.
What is the SMILES notation for 3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide?
The canonical SMILES for 3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide is CNS(=O)(=O)N(CCC(N)=S)Cc1cccnc1.
What is the InChIKey of 3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide?
The InChIKey is XKTQXHCZHNWPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S2/c1-12-18(15,16)14(6-4-10(11)17)8-9-3-2-5-13-7-9/h2-3,5,7,12H,4,6,8H2,1H3,(H2,11,17).
What are the key properties of 3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide?
3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide has a molecular weight of 288.40 g/mol, XLogP of 0.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide is sourced from PubChem (CID 114808064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).