3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]propanethioamide

C9H15N3S2 — CID 63838147

IUPAC3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]propanethioamide
SMILESCc1ncsc1CN(C)CCC(N)=S
InChIInChI=1S/C9H15N3S2/c1-7-8(14-6-11-7)5-12(2)4-3-9(10)13/h6H,3-5H2,1-2H3,(H2,10,13)
InChIKeyPLLKYBWETUIWNX-UHFFFAOYSA-N
MW229.37 g/mol
LogP1.56
Rot. Bonds5

About 3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]propanethioamide

3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]propanethioamide (PubChem CID 63838147) has the molecular formula C9H15N3S2 and a molecular weight of 229.37 g/mol. Its IUPAC name is 3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]propanethioamide.

Molecular Properties

Compound Name3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]propanethioamide
PubChem CID63838147
Molecular FormulaC9H15N3S2
Molecular Weight229.37 g/mol
Exact Mass229.07
IUPAC Name3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]propanethioamide
SMILESCc1ncsc1CN(C)CCC(N)=S
InChIInChI=1S/C9H15N3S2/c1-7-8(14-6-11-7)5-12(2)4-3-9(10)13/h6H,3-5H2,1-2H3,(H2,10,13)
InChIKeyPLLKYBWETUIWNX-UHFFFAOYSA-N
XLogP1.56
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-(4-methyl-1,3-thiazol-5-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 134709892
hydrazinyl 3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]propanoate
CID 66338786
2-[2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]ethoxy]ethanol
CID 63837503
2-carbamothioyl-N,2-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide
CID 114292314
3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyridine-2-carbothioamide
CID 63837965
4-[2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]ethyl]aniline
CID 63843467
4-carbamothioyl-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzamide
CID 63821276
4-fluoro-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide
CID 64763592
N-(2-aminophenyl)-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]propanamide
CID 63842600
2-(1,3-dioxan-2-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 66474937
N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 63821575
3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide
CID 102666263

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]propanethioamide?
The IUPAC name of 3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]propanethioamide (CID 63838147) is 3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]propanethioamide.
What is the SMILES notation for 3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]propanethioamide?
The canonical SMILES for 3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]propanethioamide is Cc1ncsc1CN(C)CCC(N)=S.
What is the InChIKey of 3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]propanethioamide?
The InChIKey is PLLKYBWETUIWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S2/c1-7-8(14-6-11-7)5-12(2)4-3-9(10)13/h6H,3-5H2,1-2H3,(H2,10,13).
What are the key properties of 3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]propanethioamide?
3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]propanethioamide has a molecular weight of 229.37 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]propanethioamide is sourced from PubChem (CID 63838147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).