[(3,5-dichloro-4-pyridin-2-yloxyanilino)-methylsulfanylmethyl]cyanamide

C14H12Cl2N4OS — CID 90306101

IUPAC[(3,5-dichloro-4-pyridin-2-yloxyanilino)-methylsulfanylmethyl]cyanamide
SMILESCSC(NC#N)Nc1cc(Cl)c(Oc2ccccn2)c(Cl)c1
InChIInChI=1S/C14H12Cl2N4OS/c1-22-14(19-8-17)20-9-6-10(15)13(11(16)7-9)21-12-4-2-3-5-18-12/h2-7,14,19-20H,1H3
InChIKeyWIPFBDWQCNRFMS-UHFFFAOYSA-N
MW355.25 g/mol
LogP4.31
Rot. Bonds6

About [(3,5-dichloro-4-pyridin-2-yloxyanilino)-methylsulfanylmethyl]cyanamide

[(3,5-dichloro-4-pyridin-2-yloxyanilino)-methylsulfanylmethyl]cyanamide (PubChem CID 90306101) has the molecular formula C14H12Cl2N4OS and a molecular weight of 355.25 g/mol. Its IUPAC name is [(3,5-dichloro-4-pyridin-2-yloxyanilino)-methylsulfanylmethyl]cyanamide.

Molecular Properties

Compound Name[(3,5-dichloro-4-pyridin-2-yloxyanilino)-methylsulfanylmethyl]cyanamide
PubChem CID90306101
Molecular FormulaC14H12Cl2N4OS
Molecular Weight355.25 g/mol
Exact Mass354.01
IUPAC Name[(3,5-dichloro-4-pyridin-2-yloxyanilino)-methylsulfanylmethyl]cyanamide
SMILESCSC(NC#N)Nc1cc(Cl)c(Oc2ccccn2)c(Cl)c1
InChIInChI=1S/C14H12Cl2N4OS/c1-22-14(19-8-17)20-9-6-10(15)13(11(16)7-9)21-12-4-2-3-5-18-12/h2-7,14,19-20H,1H3
InChIKeyWIPFBDWQCNRFMS-UHFFFAOYSA-N
XLogP4.31
TPSA69.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 [(3,5-dichloro-4-pyridin-2-yloxyanilino)-methylsulfanylmethyl]cyanamide?
The IUPAC name of [(3,5-dichloro-4-pyridin-2-yloxyanilino)-methylsulfanylmethyl]cyanamide (CID 90306101) is [(3,5-dichloro-4-pyridin-2-yloxyanilino)-methylsulfanylmethyl]cyanamide.
What is the SMILES notation for [(3,5-dichloro-4-pyridin-2-yloxyanilino)-methylsulfanylmethyl]cyanamide?
The canonical SMILES for [(3,5-dichloro-4-pyridin-2-yloxyanilino)-methylsulfanylmethyl]cyanamide is CSC(NC#N)Nc1cc(Cl)c(Oc2ccccn2)c(Cl)c1.
What is the InChIKey of [(3,5-dichloro-4-pyridin-2-yloxyanilino)-methylsulfanylmethyl]cyanamide?
The InChIKey is WIPFBDWQCNRFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N4OS/c1-22-14(19-8-17)20-9-6-10(15)13(11(16)7-9)21-12-4-2-3-5-18-12/h2-7,14,19-20H,1H3.
What are the key properties of [(3,5-dichloro-4-pyridin-2-yloxyanilino)-methylsulfanylmethyl]cyanamide?
[(3,5-dichloro-4-pyridin-2-yloxyanilino)-methylsulfanylmethyl]cyanamide has a molecular weight of 355.25 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,5-dichloro-4-pyridin-2-yloxyanilino)-methylsulfanylmethyl]cyanamide is sourced from PubChem (CID 90306101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).