methyl N-cyano-4-(2-hydroxyethyl)-1,4-diazepane-1-carboximidothioate

C10H18N4OS — CID 107223071

IUPACmethyl N-cyano-4-(2-hydroxyethyl)-1,4-diazepane-1-carboximidothioate
SMILESCS/C(=N\C#N)N1CCCN(CCO)CC1
InChIInChI=1S/C10H18N4OS/c1-16-10(12-9-11)14-4-2-3-13(5-6-14)7-8-15/h15H,2-8H2,1H3/b12-10-
InChIKeyUBFQFKSYWAUVKE-BENRWUELSA-N
MW242.35 g/mol
LogP0.19
Rot. Bonds2

About methyl N-cyano-4-(2-hydroxyethyl)-1,4-diazepane-1-carboximidothioate

methyl N-cyano-4-(2-hydroxyethyl)-1,4-diazepane-1-carboximidothioate (PubChem CID 107223071) has the molecular formula C10H18N4OS and a molecular weight of 242.35 g/mol. Its IUPAC name is methyl N-cyano-4-(2-hydroxyethyl)-1,4-diazepane-1-carboximidothioate.

Molecular Properties

Compound Namemethyl N-cyano-4-(2-hydroxyethyl)-1,4-diazepane-1-carboximidothioate
PubChem CID107223071
Molecular FormulaC10H18N4OS
Molecular Weight242.35 g/mol
Exact Mass242.12
IUPAC Namemethyl N-cyano-4-(2-hydroxyethyl)-1,4-diazepane-1-carboximidothioate
SMILESCS/C(=N\C#N)N1CCCN(CCO)CC1
InChIInChI=1S/C10H18N4OS/c1-16-10(12-9-11)14-4-2-3-13(5-6-14)7-8-15/h15H,2-8H2,1H3/b12-10-
InChIKeyUBFQFKSYWAUVKE-BENRWUELSA-N
XLogP0.19
TPSA62.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N-cyano-4-(2-hydroxyethyl)-1,4-diazepane-1-carboximidothioate with MolForge

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Related Compounds

methyl N-cyano-4-methyl-3-oxo-1,4-diazepane-1-carboximidothioate
CID 102889038
1-[4-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone
CID 63308410
cyclopropyl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308401
4-(2-hydroxyethyl)-N,N-dimethyl-1,4-diazepane-1-carboxamide
CID 78942634
1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 4739629
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 63309841
cycloheptyl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63309624
methyl N-cyano-4,5-dimethyl-3,6-dihydro-2H-pyridine-1-carboximidothioate
CID 130766005
3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]butanenitrile
CID 63312681
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanol;[4-(hydroxymethyl)piperazin-1-yl]methanol
CID 69172076
2-[4-(2-fluoroethyl)-1,4-diazepan-1-yl]ethanol
CID 80695797
2-(4-butanimidoyl-1,4-diazepan-1-yl)ethanol
CID 107226623

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-4-(2-hydroxyethyl)-1,4-diazepane-1-carboximidothioate?
The IUPAC name of methyl N-cyano-4-(2-hydroxyethyl)-1,4-diazepane-1-carboximidothioate (CID 107223071) is methyl N-cyano-4-(2-hydroxyethyl)-1,4-diazepane-1-carboximidothioate.
What is the SMILES notation for methyl N-cyano-4-(2-hydroxyethyl)-1,4-diazepane-1-carboximidothioate?
The canonical SMILES for methyl N-cyano-4-(2-hydroxyethyl)-1,4-diazepane-1-carboximidothioate is CS/C(=N\C#N)N1CCCN(CCO)CC1.
What is the InChIKey of methyl N-cyano-4-(2-hydroxyethyl)-1,4-diazepane-1-carboximidothioate?
The InChIKey is UBFQFKSYWAUVKE-BENRWUELSA-N. The full InChI is InChI=1S/C10H18N4OS/c1-16-10(12-9-11)14-4-2-3-13(5-6-14)7-8-15/h15H,2-8H2,1H3/b12-10-.
What are the key properties of methyl N-cyano-4-(2-hydroxyethyl)-1,4-diazepane-1-carboximidothioate?
methyl N-cyano-4-(2-hydroxyethyl)-1,4-diazepane-1-carboximidothioate has a molecular weight of 242.35 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-4-(2-hydroxyethyl)-1,4-diazepane-1-carboximidothioate is sourced from PubChem (CID 107223071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).