2-chloroethoxymethyl-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]cyanamide

C10H15ClN6OS — CID 611073

IUPAC2-chloroethoxymethyl-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]cyanamide
SMILESCSc1nc(N(C)C)nc(N(C#N)COCCCl)n1
InChIInChI=1S/C10H15ClN6OS/c1-16(2)8-13-9(15-10(14-8)19-3)17(6-12)7-18-5-4-11/h4-5,7H2,1-3H3
InChIKeyLRRCPWAJAMDTRW-UHFFFAOYSA-N
MW302.79 g/mol
LogP1.16
Rot. Bonds7

About 2-chloroethoxymethyl-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]cyanamide

2-chloroethoxymethyl-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]cyanamide (PubChem CID 611073) has the molecular formula C10H15ClN6OS and a molecular weight of 302.79 g/mol. Its IUPAC name is 2-chloroethoxymethyl-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]cyanamide.

Molecular Properties

Compound Name2-chloroethoxymethyl-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]cyanamide
PubChem CID611073
Molecular FormulaC10H15ClN6OS
Molecular Weight302.79 g/mol
Exact Mass302.07
IUPAC Name2-chloroethoxymethyl-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]cyanamide
SMILESCSc1nc(N(C)C)nc(N(C#N)COCCCl)n1
InChIInChI=1S/C10H15ClN6OS/c1-16(2)8-13-9(15-10(14-8)19-3)17(6-12)7-18-5-4-11/h4-5,7H2,1-3H3
InChIKeyLRRCPWAJAMDTRW-UHFFFAOYSA-N
XLogP1.16
TPSA78.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.79
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloroethoxymethyl-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]cyanamide?
The IUPAC name of 2-chloroethoxymethyl-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]cyanamide (CID 611073) is 2-chloroethoxymethyl-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]cyanamide.
What is the SMILES notation for 2-chloroethoxymethyl-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]cyanamide?
The canonical SMILES for 2-chloroethoxymethyl-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]cyanamide is CSc1nc(N(C)C)nc(N(C#N)COCCCl)n1.
What is the InChIKey of 2-chloroethoxymethyl-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]cyanamide?
The InChIKey is LRRCPWAJAMDTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN6OS/c1-16(2)8-13-9(15-10(14-8)19-3)17(6-12)7-18-5-4-11/h4-5,7H2,1-3H3.
What are the key properties of 2-chloroethoxymethyl-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]cyanamide?
2-chloroethoxymethyl-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]cyanamide has a molecular weight of 302.79 g/mol, XLogP of 1.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethoxymethyl-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]cyanamide is sourced from PubChem (CID 611073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).