6-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide

C13H21N3OS — CID 114136897

IUPAC6-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide
SMILESCC(C)OCCCCNc1cccc(C(N)=S)n1
InChIInChI=1S/C13H21N3OS/c1-10(2)17-9-4-3-8-15-12-7-5-6-11(16-12)13(14)18/h5-7,10H,3-4,8-9H2,1-2H3,(H2,14,18)(H,15,16)
InChIKeyBOXHLJBPVLOILH-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.33
Rot. Bonds8

About 6-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide

6-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide (PubChem CID 114136897) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 6-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide.

Molecular Properties

Compound Name6-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide
PubChem CID114136897
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name6-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide
SMILESCC(C)OCCCCNc1cccc(C(N)=S)n1
InChIInChI=1S/C13H21N3OS/c1-10(2)17-9-4-3-8-15-12-7-5-6-11(16-12)13(14)18/h5-7,10H,3-4,8-9H2,1-2H3,(H2,14,18)(H,15,16)
InChIKeyBOXHLJBPVLOILH-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'}

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Related Compounds

6-(2-propan-2-yloxyethylamino)pyridine-2-carbothioamide
CID 104761801
6-(3-propan-2-yloxypropylamino)pyridine-2-carboxylic acid
CID 122052680
2-[(6-carbamothioyl-2-pyridinyl)amino]ethyl carbamate
CID 83205321
6-(3-methylsulfonylpropylamino)pyridine-2-carbothioamide
CID 64587863
6-[3-(diethylamino)propylamino]pyridine-2-carbothioamide
CID 64588815
4-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide
CID 114136901
6-(ethylamino)pyridine-2-carbothioamide
CID 64587628
3-(4-propan-2-yloxybutylamino)pyridazine-4-carbothioamide
CID 106010196
2-ethylsulfanyl-6-(4-propan-2-yloxybutylamino)benzenecarbothioamide
CID 106010213
3-[2-[(6-carbamothioyl-2-pyridinyl)amino]ethyl]-1,1-dimethylurea
CID 83121797
6-[2-[cyclopropyl(methyl)amino]ethylamino]pyridine-2-carbothioamide
CID 64594113
6-(2-cyclopentylethylamino)pyridine-2-carbothioamide
CID 64588853

Frequently Asked Questions

What is the IUPAC name of 6-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide?
The IUPAC name of 6-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide (CID 114136897) is 6-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide.
What is the SMILES notation for 6-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide?
The canonical SMILES for 6-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide is CC(C)OCCCCNc1cccc(C(N)=S)n1.
What is the InChIKey of 6-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide?
The InChIKey is BOXHLJBPVLOILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-10(2)17-9-4-3-8-15-12-7-5-6-11(16-12)13(14)18/h5-7,10H,3-4,8-9H2,1-2H3,(H2,14,18)(H,15,16).
What are the key properties of 6-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide?
6-(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 6-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide is sourced from PubChem (CID 114136897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).