methyl N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamimidothioate

C15H16N4O2S — CID 18643517

IUPACmethyl N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamimidothioate
SMILESCS/C(=N\[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O)NC#N
InChIInChI=1S/C15H16N4O2S/c1-15(2)13(20)12(19-14(22-3)18-8-17)10-6-9(7-16)4-5-11(10)21-15/h4-6,12-13,20H,1-3H3,(H,18,19)/t12-,13+/m1/s1
InChIKeyYAXSVRLJOSEFJE-OLZOCXBDSA-N
MW316.39 g/mol
LogP1.92
Rot. Bonds1

About methyl N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamimidothioate

methyl N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamimidothioate (PubChem CID 18643517) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is methyl N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamimidothioate
PubChem CID18643517
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Namemethyl N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamimidothioate
SMILESCS/C(=N\[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O)NC#N
InChIInChI=1S/C15H16N4O2S/c1-15(2)13(20)12(19-14(22-3)18-8-17)10-6-9(7-16)4-5-11(10)21-15/h4-6,12-13,20H,1-3H3,(H,18,19)/t12-,13+/m1/s1
InChIKeyYAXSVRLJOSEFJE-OLZOCXBDSA-N
XLogP1.92
TPSA101.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.92
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': '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 methyl N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamimidothioate (CID 18643517) is methyl N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamimidothioate is CS/C(=N\[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O)NC#N.
What is the InChIKey of methyl N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamimidothioate?
The InChIKey is YAXSVRLJOSEFJE-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-15(2)13(20)12(19-14(22-3)18-8-17)10-6-9(7-16)4-5-11(10)21-15/h4-6,12-13,20H,1-3H3,(H,18,19)/t12-,13+/m1/s1.
What are the key properties of methyl N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamimidothioate?
methyl N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamimidothioate has a molecular weight of 316.39 g/mol, XLogP of 1.92, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamimidothioate is sourced from PubChem (CID 18643517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).