2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylpyridine-3-carbothioamide

C14H22N4OS — CID 107223114

IUPAC2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylpyridine-3-carbothioamide
SMILESCc1ccnc(N2CCCN(CCO)CC2)c1C(N)=S
InChIInChI=1S/C14H22N4OS/c1-11-3-4-16-14(12(11)13(15)20)18-6-2-5-17(7-8-18)9-10-19/h3-4,19H,2,5-10H2,1H3,(H2,15,20)
InChIKeyXIQMVPJFYYLBFE-UHFFFAOYSA-N
MW294.42 g/mol
LogP0.53
Rot. Bonds4

About 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylpyridine-3-carbothioamide

2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylpyridine-3-carbothioamide (PubChem CID 107223114) has the molecular formula C14H22N4OS and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylpyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylpyridine-3-carbothioamide
PubChem CID107223114
Molecular FormulaC14H22N4OS
Molecular Weight294.42 g/mol
Exact Mass294.15
IUPAC Name2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylpyridine-3-carbothioamide
SMILESCc1ccnc(N2CCCN(CCO)CC2)c1C(N)=S
InChIInChI=1S/C14H22N4OS/c1-11-3-4-16-14(12(11)13(15)20)18-6-2-5-17(7-8-18)9-10-19/h3-4,19H,2,5-10H2,1H3,(H2,15,20)
InChIKeyXIQMVPJFYYLBFE-UHFFFAOYSA-N
XLogP0.53
TPSA65.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-hydroxy-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-3-carboximidamide
CID 107223209
ethyl 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 63309811
3-chloro-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carboximidamide
CID 107223271
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]isoquinolin-7-ol
CID 106541481
2-[4-(4-bromo-2-pyridinyl)-1,4-diazepan-1-yl]ethanol
CID 118140352
4-methyl-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyridine-3-carbothioamide
CID 102743928
2-[4-[3-(aminomethyl)-4,6-dimethyl-2-pyridinyl]-1,4-diazepan-1-yl]ethanol
CID 107214045
2-[4-(3-amino-4-methylphenyl)-1,4-diazepan-1-yl]ethanol
CID 107213976
N'-hydroxy-3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carboximidamide
CID 136811783
2-[4-(2-hydrazinylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol
CID 107226843
2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide
CID 107278204
2-[4-(6-amino-5-methoxypyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol
CID 107226746

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylpyridine-3-carbothioamide?
The IUPAC name of 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylpyridine-3-carbothioamide (CID 107223114) is 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylpyridine-3-carbothioamide.
What is the SMILES notation for 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylpyridine-3-carbothioamide?
The canonical SMILES for 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylpyridine-3-carbothioamide is Cc1ccnc(N2CCCN(CCO)CC2)c1C(N)=S.
What is the InChIKey of 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylpyridine-3-carbothioamide?
The InChIKey is XIQMVPJFYYLBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4OS/c1-11-3-4-16-14(12(11)13(15)20)18-6-2-5-17(7-8-18)9-10-19/h3-4,19H,2,5-10H2,1H3,(H2,15,20).
What are the key properties of 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylpyridine-3-carbothioamide?
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylpyridine-3-carbothioamide has a molecular weight of 294.42 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylpyridine-3-carbothioamide is sourced from PubChem (CID 107223114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).