3-[methyl(pyridin-4-yl)amino]butanethioamide

C10H15N3S — CID 63223974

IUPAC3-[methyl(pyridin-4-yl)amino]butanethioamide
SMILESCC(CC(N)=S)N(C)c1ccncc1
InChIInChI=1S/C10H15N3S/c1-8(7-10(11)14)13(2)9-3-5-12-6-4-9/h3-6,8H,7H2,1-2H3,(H2,11,14)
InChIKeyMOXRMPMDKYVXNK-UHFFFAOYSA-N
MW209.32 g/mol
LogP1.58
Rot. Bonds4

About 3-[methyl(pyridin-4-yl)amino]butanethioamide

3-[methyl(pyridin-4-yl)amino]butanethioamide (PubChem CID 63223974) has the molecular formula C10H15N3S and a molecular weight of 209.32 g/mol. Its IUPAC name is 3-[methyl(pyridin-4-yl)amino]butanethioamide.

Molecular Properties

Compound Name3-[methyl(pyridin-4-yl)amino]butanethioamide
PubChem CID63223974
Molecular FormulaC10H15N3S
Molecular Weight209.32 g/mol
Exact Mass209.10
IUPAC Name3-[methyl(pyridin-4-yl)amino]butanethioamide
SMILESCC(CC(N)=S)N(C)c1ccncc1
InChIInChI=1S/C10H15N3S/c1-8(7-10(11)14)13(2)9-3-5-12-6-4-9/h3-6,8H,7H2,1-2H3,(H2,11,14)
InChIKeyMOXRMPMDKYVXNK-UHFFFAOYSA-N
XLogP1.58
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.32
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(pyridin-4-yl)amino]butanethioamide?
The IUPAC name of 3-[methyl(pyridin-4-yl)amino]butanethioamide (CID 63223974) is 3-[methyl(pyridin-4-yl)amino]butanethioamide.
What is the SMILES notation for 3-[methyl(pyridin-4-yl)amino]butanethioamide?
The canonical SMILES for 3-[methyl(pyridin-4-yl)amino]butanethioamide is CC(CC(N)=S)N(C)c1ccncc1.
What is the InChIKey of 3-[methyl(pyridin-4-yl)amino]butanethioamide?
The InChIKey is MOXRMPMDKYVXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3S/c1-8(7-10(11)14)13(2)9-3-5-12-6-4-9/h3-6,8H,7H2,1-2H3,(H2,11,14).
What are the key properties of 3-[methyl(pyridin-4-yl)amino]butanethioamide?
3-[methyl(pyridin-4-yl)amino]butanethioamide has a molecular weight of 209.32 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(pyridin-4-yl)amino]butanethioamide is sourced from PubChem (CID 63223974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).