3-(4-imidazol-1-ylbutylamino)pyridine-4-carbothioamide

C13H17N5S — CID 114288427

IUPAC3-(4-imidazol-1-ylbutylamino)pyridine-4-carbothioamide
SMILESNC(=S)c1ccncc1NCCCCn1ccnc1
InChIInChI=1S/C13H17N5S/c14-13(19)11-3-5-15-9-12(11)17-4-1-2-7-18-8-6-16-10-18/h3,5-6,8-10,17H,1-2,4,7H2,(H2,14,19)
InChIKeyVMVRGQOXSHUHCM-UHFFFAOYSA-N
MW275.38 g/mol
LogP1.80
Rot. Bonds7

About 3-(4-imidazol-1-ylbutylamino)pyridine-4-carbothioamide

3-(4-imidazol-1-ylbutylamino)pyridine-4-carbothioamide (PubChem CID 114288427) has the molecular formula C13H17N5S and a molecular weight of 275.38 g/mol. Its IUPAC name is 3-(4-imidazol-1-ylbutylamino)pyridine-4-carbothioamide.

Molecular Properties

Compound Name3-(4-imidazol-1-ylbutylamino)pyridine-4-carbothioamide
PubChem CID114288427
Molecular FormulaC13H17N5S
Molecular Weight275.38 g/mol
Exact Mass275.12
IUPAC Name3-(4-imidazol-1-ylbutylamino)pyridine-4-carbothioamide
SMILESNC(=S)c1ccncc1NCCCCn1ccnc1
InChIInChI=1S/C13H17N5S/c14-13(19)11-3-5-15-9-12(11)17-4-1-2-7-18-8-6-16-10-18/h3,5-6,8-10,17H,1-2,4,7H2,(H2,14,19)
InChIKeyVMVRGQOXSHUHCM-UHFFFAOYSA-N
XLogP1.80
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-bromo-3-fluoro-4-(4-imidazol-1-ylbutylamino)benzenecarbothioamide
CID 107534995
3-(3-pyrrolidin-1-ylpropylamino)pyridine-4-carbothioamide
CID 114288517
3-(2-fluoroethylamino)pyridine-4-carbothioamide
CID 130504428
3-(3-sulfamoylpropylamino)pyridine-4-carbothioamide
CID 114288424
2-amino-3-(4-imidazol-1-ylbutylamino)benzoic acid
CID 115545705
3-(3-propoxypropylamino)pyridine-4-carbothioamide
CID 82940958
4-(2-imidazol-1-ylethylamino)benzenecarbothioamide
CID 54951452
N-(3-imidazol-1-ylpropyl)-3-nitropyridin-4-amine
CID 28994217
3-chloro-N-(3-imidazol-1-ylpropyl)pyridine-4-carboxamide
CID 66463625
3-[(1,3-dimethylpyrazol-4-yl)methylamino]pyridine-4-carbothioamide
CID 112669875
5-amino-2-(3-imidazol-1-ylpropylamino)pyridine-3-carboxamide
CID 61357424
N-(4-imidazol-1-ylbutyl)-2-(trifluoromethyl)aniline
CID 62313288

Frequently Asked Questions

What is the IUPAC name of 3-(4-imidazol-1-ylbutylamino)pyridine-4-carbothioamide?
The IUPAC name of 3-(4-imidazol-1-ylbutylamino)pyridine-4-carbothioamide (CID 114288427) is 3-(4-imidazol-1-ylbutylamino)pyridine-4-carbothioamide.
What is the SMILES notation for 3-(4-imidazol-1-ylbutylamino)pyridine-4-carbothioamide?
The canonical SMILES for 3-(4-imidazol-1-ylbutylamino)pyridine-4-carbothioamide is NC(=S)c1ccncc1NCCCCn1ccnc1.
What is the InChIKey of 3-(4-imidazol-1-ylbutylamino)pyridine-4-carbothioamide?
The InChIKey is VMVRGQOXSHUHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5S/c14-13(19)11-3-5-15-9-12(11)17-4-1-2-7-18-8-6-16-10-18/h3,5-6,8-10,17H,1-2,4,7H2,(H2,14,19).
What are the key properties of 3-(4-imidazol-1-ylbutylamino)pyridine-4-carbothioamide?
3-(4-imidazol-1-ylbutylamino)pyridine-4-carbothioamide has a molecular weight of 275.38 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-imidazol-1-ylbutylamino)pyridine-4-carbothioamide is sourced from PubChem (CID 114288427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).