[3-(2,3-dimethylphenoxy)propylsulfanyl-methylsulfanylmethylidene]cyanamide

C14H18N2OS2 — CID 26598496

IUPAC[3-(2,3-dimethylphenoxy)propylsulfanyl-methylsulfanylmethylidene]cyanamide
SMILESCS/C(=N\C#N)SCCCOc1cccc(C)c1C
InChIInChI=1S/C14H18N2OS2/c1-11-6-4-7-13(12(11)2)17-8-5-9-19-14(18-3)16-10-15/h4,6-7H,5,8-9H2,1-3H3/b16-14+
InChIKeyBZORIDONMODNPI-JQIJEIRASA-N
MW294.45 g/mol
LogP4.01
Rot. Bonds5

About [3-(2,3-dimethylphenoxy)propylsulfanyl-methylsulfanylmethylidene]cyanamide

[3-(2,3-dimethylphenoxy)propylsulfanyl-methylsulfanylmethylidene]cyanamide (PubChem CID 26598496) has the molecular formula C14H18N2OS2 and a molecular weight of 294.45 g/mol. Its IUPAC name is [3-(2,3-dimethylphenoxy)propylsulfanyl-methylsulfanylmethylidene]cyanamide.

Molecular Properties

Compound Name[3-(2,3-dimethylphenoxy)propylsulfanyl-methylsulfanylmethylidene]cyanamide
PubChem CID26598496
Molecular FormulaC14H18N2OS2
Molecular Weight294.45 g/mol
Exact Mass294.09
IUPAC Name[3-(2,3-dimethylphenoxy)propylsulfanyl-methylsulfanylmethylidene]cyanamide
SMILESCS/C(=N\C#N)SCCCOc1cccc(C)c1C
InChIInChI=1S/C14H18N2OS2/c1-11-6-4-7-13(12(11)2)17-8-5-9-19-14(18-3)16-10-15/h4,6-7H,5,8-9H2,1-3H3/b16-14+
InChIKeyBZORIDONMODNPI-JQIJEIRASA-N
XLogP4.01
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.45
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dimethylphenoxy)propylsulfanyl-methylsulfanylmethylidene]cyanamide?
The IUPAC name of [3-(2,3-dimethylphenoxy)propylsulfanyl-methylsulfanylmethylidene]cyanamide (CID 26598496) is [3-(2,3-dimethylphenoxy)propylsulfanyl-methylsulfanylmethylidene]cyanamide.
What is the SMILES notation for [3-(2,3-dimethylphenoxy)propylsulfanyl-methylsulfanylmethylidene]cyanamide?
The canonical SMILES for [3-(2,3-dimethylphenoxy)propylsulfanyl-methylsulfanylmethylidene]cyanamide is CS/C(=N\C#N)SCCCOc1cccc(C)c1C.
What is the InChIKey of [3-(2,3-dimethylphenoxy)propylsulfanyl-methylsulfanylmethylidene]cyanamide?
The InChIKey is BZORIDONMODNPI-JQIJEIRASA-N. The full InChI is InChI=1S/C14H18N2OS2/c1-11-6-4-7-13(12(11)2)17-8-5-9-19-14(18-3)16-10-15/h4,6-7H,5,8-9H2,1-3H3/b16-14+.
What are the key properties of [3-(2,3-dimethylphenoxy)propylsulfanyl-methylsulfanylmethylidene]cyanamide?
[3-(2,3-dimethylphenoxy)propylsulfanyl-methylsulfanylmethylidene]cyanamide has a molecular weight of 294.45 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-dimethylphenoxy)propylsulfanyl-methylsulfanylmethylidene]cyanamide is sourced from PubChem (CID 26598496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).