methyl N-cyano-N'-[3-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]carbamimidothioate

C15H19N3O2S — CID 169364323

IUPACmethyl N-cyano-N'-[3-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cccc(C2OCC(C)(C)CO2)c1)NC#N
InChIInChI=1S/C15H19N3O2S/c1-15(2)8-19-13(20-9-15)11-5-4-6-12(7-11)18-14(21-3)17-10-16/h4-7,13H,8-9H2,1-3H3,(H,17,18)
InChIKeyNFLNLZILBUGTIQ-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.18
Rot. Bonds2

About methyl N-cyano-N'-[3-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]carbamimidothioate

methyl N-cyano-N'-[3-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]carbamimidothioate (PubChem CID 169364323) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is methyl N-cyano-N'-[3-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[3-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]carbamimidothioate
PubChem CID169364323
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Namemethyl N-cyano-N'-[3-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cccc(C2OCC(C)(C)CO2)c1)NC#N
InChIInChI=1S/C15H19N3O2S/c1-15(2)8-19-13(20-9-15)11-5-4-6-12(7-11)18-14(21-3)17-10-16/h4-7,13H,8-9H2,1-3H3,(H,17,18)
InChIKeyNFLNLZILBUGTIQ-UHFFFAOYSA-N
XLogP3.18
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(Diaminomethylidene)-2-[5-(dimethoxymethyl)-2-fluorophenyl]guanidine
CID 168605851
1-(Diaminomethylidene)-2-[3-(dimethoxymethyl)-2-fluorophenyl]guanidine
CID 168606052
methyl N-cyano-N'-[2-(dimethoxymethyl)-3-fluorophenyl]carbamimidothioate
CID 169364525
methyl N-cyano-N'-[2-(dimethoxymethyl)-4-fluorophenyl]carbamimidothioate
CID 169364526
methyl N-cyano-N'-[5-(dimethoxymethyl)-2-fluorophenyl]carbamimidothioate
CID 169364651
methyl N-cyano-N'-[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]carbamimidothioate
CID 169364756
methyl N-cyano-N'-[4-(dimethoxymethyl)-3-fluorophenyl]carbamimidothioate
CID 169364757
methyl N-cyano-N'-[4-(dimethoxymethyl)-2-fluorophenyl]carbamimidothioate
CID 169364758
methyl N-cyano-N'-[3-(dimethoxymethyl)-2-fluorophenyl]carbamimidothioate
CID 169364851
2-(m-Aminophenyl)-5,5-diethyl-1,3-dioxane
CID 12850208
3-(5,5-Dimethyl-1,3-dioxan-2-YL)aniline
CID 37979320
methyl N-cyano-N'-[3-(methoxymethyl)phenyl]carbamimidothioate
CID 80489860

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[3-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[3-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]carbamimidothioate (CID 169364323) is methyl N-cyano-N'-[3-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[3-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[3-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]carbamimidothioate is CS/C(=N\c1cccc(C2OCC(C)(C)CO2)c1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[3-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]carbamimidothioate?
The InChIKey is NFLNLZILBUGTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-15(2)8-19-13(20-9-15)11-5-4-6-12(7-11)18-14(21-3)17-10-16/h4-7,13H,8-9H2,1-3H3,(H,17,18).
What are the key properties of methyl N-cyano-N'-[3-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]carbamimidothioate?
methyl N-cyano-N'-[3-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]carbamimidothioate has a molecular weight of 305.40 g/mol, XLogP of 3.18, 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'-[3-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]carbamimidothioate is sourced from PubChem (CID 169364323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).