4-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide

C13H21N3OS — CID 114136901

IUPAC4-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide
SMILESCC(C)OCCCCNc1ccnc(C(N)=S)c1
InChIInChI=1S/C13H21N3OS/c1-10(2)17-8-4-3-6-15-11-5-7-16-12(9-11)13(14)18/h5,7,9-10H,3-4,6,8H2,1-2H3,(H2,14,18)(H,15,16)
InChIKeyGWMJVSAXEFUWHZ-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.33
Rot. Bonds8

About 4-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide

4-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide (PubChem CID 114136901) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 4-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide
PubChem CID114136901
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name4-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide
SMILESCC(C)OCCCCNc1ccnc(C(N)=S)c1
InChIInChI=1S/C13H21N3OS/c1-10(2)17-8-4-3-6-15-11-5-7-16-12(9-11)13(14)18/h5,7,9-10H,3-4,6,8H2,1-2H3,(H2,14,18)(H,15,16)
InChIKeyGWMJVSAXEFUWHZ-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
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'}

Analyze 4-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5-methoxypentylamino)pyridine-2-carbothioamide
CID 114130390
4-[2-[methyl(propan-2-yl)amino]ethylamino]pyridine-2-carbothioamide
CID 62926454
6-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide
CID 114136897
4-(2,2-difluoroethylamino)pyridine-2-carbothioamide
CID 115407232
3-[(2-carbamothioyl-4-pyridinyl)amino]-N-propan-2-ylpropanamide
CID 113410632
3-(4-propan-2-yloxybutylamino)pyridazine-4-carbothioamide
CID 106010196
ethyl 3-[(2-carbamothioyl-4-pyridinyl)amino]propanoate
CID 62926106
4-(3-methylbutan-2-ylamino)pyridine-2-carbothioamide
CID 62926594
4-(methylamino)pyridine-2-carbothioamide
CID 62926395
4-[1-(diethylamino)propan-2-ylamino]pyridine-2-carbothioamide
CID 62926107
4-(2-cyclopentylethylamino)pyridine-2-carbothioamide
CID 62926085
ethyl 2-[(2-carbamothioyl-4-pyridinyl)amino]acetate
CID 62925037

Frequently Asked Questions

What is the IUPAC name of 4-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide?
The IUPAC name of 4-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide (CID 114136901) is 4-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide.
What is the SMILES notation for 4-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide?
The canonical SMILES for 4-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide is CC(C)OCCCCNc1ccnc(C(N)=S)c1.
What is the InChIKey of 4-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide?
The InChIKey is GWMJVSAXEFUWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-10(2)17-8-4-3-6-15-11-5-7-16-12(9-11)13(14)18/h5,7,9-10H,3-4,6,8H2,1-2H3,(H2,14,18)(H,15,16).
What are the key properties of 4-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide?
4-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide has a molecular weight of 267.40 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide is sourced from PubChem (CID 114136901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).