6-[3-(2-methylpropoxy)propylamino]pyridine-3-carbothioamide

C13H21N3OS — CID 114098075

IUPAC6-[3-(2-methylpropoxy)propylamino]pyridine-3-carbothioamide
SMILESCC(C)COCCCNc1ccc(C(N)=S)cn1
InChIInChI=1S/C13H21N3OS/c1-10(2)9-17-7-3-6-15-12-5-4-11(8-16-12)13(14)18/h4-5,8,10H,3,6-7,9H2,1-2H3,(H2,14,18)(H,15,16)
InChIKeyACZQSISLJIXQDL-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.19
Rot. Bonds8

About 6-[3-(2-methylpropoxy)propylamino]pyridine-3-carbothioamide

6-[3-(2-methylpropoxy)propylamino]pyridine-3-carbothioamide (PubChem CID 114098075) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 6-[3-(2-methylpropoxy)propylamino]pyridine-3-carbothioamide.

Molecular Properties

Compound Name6-[3-(2-methylpropoxy)propylamino]pyridine-3-carbothioamide
PubChem CID114098075
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name6-[3-(2-methylpropoxy)propylamino]pyridine-3-carbothioamide
SMILESCC(C)COCCCNc1ccc(C(N)=S)cn1
InChIInChI=1S/C13H21N3OS/c1-10(2)9-17-7-3-6-15-12-5-4-11(8-16-12)13(14)18/h4-5,8,10H,3,6-7,9H2,1-2H3,(H2,14,18)(H,15,16)
InChIKeyACZQSISLJIXQDL-UHFFFAOYSA-N
XLogP2.19
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(3-phenoxypropylamino)pyridine-3-carbothioamide
CID 62380787
6-[2-(2-methylpropoxy)ethoxy]pyridine-3-carbothioamide
CID 106447647
6-(1-methoxypropan-2-ylamino)pyridine-3-carbothioamide
CID 24706067
4-methyl-3-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 107656607
6-(5-methylhexylamino)pyridine-3-carboxamide
CID 79003295
2-methyl-6-[2-(2-methylpropoxy)ethylamino]pyridine-4-carbothioamide
CID 114768008
6-(3-methoxypropylamino)-N-propan-2-ylpyridine-3-carboxamide
CID 109151323
3-[2-[(5-carbamothioyl-2-pyridinyl)amino]ethyl]-1,1-dimethylurea
CID 83120944
6-(3-morpholin-4-ylpropylamino)pyridine-3-carbothioamide
CID 43348273
6-(4-methylpentylamino)pyridine-3-carboxylic acid
CID 63002439
6-[(4-methylphenyl)methylamino]pyridine-3-carbothioamide
CID 24695549
6-(4-propan-2-yloxybutylamino)pyridine-3-carboxylic acid
CID 106003848

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-methylpropoxy)propylamino]pyridine-3-carbothioamide?
The IUPAC name of 6-[3-(2-methylpropoxy)propylamino]pyridine-3-carbothioamide (CID 114098075) is 6-[3-(2-methylpropoxy)propylamino]pyridine-3-carbothioamide.
What is the SMILES notation for 6-[3-(2-methylpropoxy)propylamino]pyridine-3-carbothioamide?
The canonical SMILES for 6-[3-(2-methylpropoxy)propylamino]pyridine-3-carbothioamide is CC(C)COCCCNc1ccc(C(N)=S)cn1.
What is the InChIKey of 6-[3-(2-methylpropoxy)propylamino]pyridine-3-carbothioamide?
The InChIKey is ACZQSISLJIXQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-10(2)9-17-7-3-6-15-12-5-4-11(8-16-12)13(14)18/h4-5,8,10H,3,6-7,9H2,1-2H3,(H2,14,18)(H,15,16).
What are the key properties of 6-[3-(2-methylpropoxy)propylamino]pyridine-3-carbothioamide?
6-[3-(2-methylpropoxy)propylamino]pyridine-3-carbothioamide has a molecular weight of 267.40 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-methylpropoxy)propylamino]pyridine-3-carbothioamide is sourced from PubChem (CID 114098075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).