methyl N'-cyano-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylcarbamimidothioate

C10H17N3O2S — CID 104985370

IUPACmethyl N'-cyano-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylcarbamimidothioate
SMILESCS/C(=N\C#N)N(C)CC1(O)CCOCC1
InChIInChI=1S/C10H17N3O2S/c1-13(9(16-2)12-8-11)7-10(14)3-5-15-6-4-10/h14H,3-7H2,1-2H3/b12-9-
InChIKeyMKUWRWGZEIXQMQ-XFXZXTDPSA-N
MW243.33 g/mol
LogP0.66
Rot. Bonds2

About methyl N'-cyano-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylcarbamimidothioate

methyl N'-cyano-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylcarbamimidothioate (PubChem CID 104985370) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is methyl N'-cyano-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-cyano-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylcarbamimidothioate
PubChem CID104985370
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Namemethyl N'-cyano-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylcarbamimidothioate
SMILESCS/C(=N\C#N)N(C)CC1(O)CCOCC1
InChIInChI=1S/C10H17N3O2S/c1-13(9(16-2)12-8-11)7-10(14)3-5-15-6-4-10/h14H,3-7H2,1-2H3/b12-9-
InChIKeyMKUWRWGZEIXQMQ-XFXZXTDPSA-N
XLogP0.66
TPSA68.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.66
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-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylcarbamimidothioate with MolForge

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Related Compounds

2-[(4-hydroxyoxan-4-yl)methyl-methylamino]propanenitrile
CID 114949348
3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylpropanamide
CID 114948737
ethyl N-[(4-hydroxyoxan-4-yl)methyl]-N-methylcarbamate
CID 114951750
3-(4-cyanophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
CID 114951741
4-[[methyl(2-methylsulfanylethyl)amino]methyl]oxan-4-ol
CID 115750815
3-amino-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
CID 114951120
N-[(4-hydroxyoxan-4-yl)methyl]-N-methylpentanamide
CID 114951614
4-[[ethyl(methyl)amino]methyl]oxan-4-ol
CID 115749552
ethyl 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-oxoacetate
CID 114951174
N-(2-cyanoethyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-N-methylacetamide
CID 114949349
N-[(4-hydroxyoxan-4-yl)methyl]-N-methyloctanamide
CID 114951490
N-[(4-hydroxyoxan-4-yl)methyl]-N-methylnonanamide
CID 114951680

Frequently Asked Questions

What is the IUPAC name of methyl N'-cyano-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylcarbamimidothioate?
The IUPAC name of methyl N'-cyano-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylcarbamimidothioate (CID 104985370) is methyl N'-cyano-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylcarbamimidothioate.
What is the SMILES notation for methyl N'-cyano-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylcarbamimidothioate?
The canonical SMILES for methyl N'-cyano-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylcarbamimidothioate is CS/C(=N\C#N)N(C)CC1(O)CCOCC1.
What is the InChIKey of methyl N'-cyano-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylcarbamimidothioate?
The InChIKey is MKUWRWGZEIXQMQ-XFXZXTDPSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-13(9(16-2)12-8-11)7-10(14)3-5-15-6-4-10/h14H,3-7H2,1-2H3/b12-9-.
What are the key properties of methyl N'-cyano-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylcarbamimidothioate?
methyl N'-cyano-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylcarbamimidothioate has a molecular weight of 243.33 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-cyano-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylcarbamimidothioate is sourced from PubChem (CID 104985370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).