methyl N-cyano-N'-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]carbamimidothioate

C13H17N3OS — CID 169361503

IUPACmethyl N-cyano-N'-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(C(C)(C)CO)cc1)NC#N
InChIInChI=1S/C13H17N3OS/c1-13(2,8-17)10-4-6-11(7-5-10)16-12(18-3)15-9-14/h4-7,17H,8H2,1-3H3,(H,15,16)
InChIKeyLVQNGOMIBYQHCG-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.38
Rot. Bonds3

About methyl N-cyano-N'-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]carbamimidothioate

methyl N-cyano-N'-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]carbamimidothioate (PubChem CID 169361503) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is methyl N-cyano-N'-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]carbamimidothioate
PubChem CID169361503
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Namemethyl N-cyano-N'-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(C(C)(C)CO)cc1)NC#N
InChIInChI=1S/C13H17N3OS/c1-13(2,8-17)10-4-6-11(7-5-10)16-12(18-3)15-9-14/h4-7,17H,8H2,1-3H3,(H,15,16)
InChIKeyLVQNGOMIBYQHCG-UHFFFAOYSA-N
XLogP2.38
TPSA68.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl N'-[4-(benzylamino)phenyl]-N-cyanocarbamimidothioate
CID 169361139
4-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzenesulfinic acid
CID 169363188
methyl N-cyano-N'-[4-(2-methylphenyl)phenyl]carbamimidothioate
CID 169361473
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
methyl N-cyano-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]carbamimidothioate
CID 169363848
methyl N-cyano-N'-[4-(4-hydroxybenzoyl)phenyl]carbamimidothioate
CID 169362561
methyl N-cyano-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamimidothioate
CID 169364197
2-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenoxy]ethyl-trimethylazanium
CID 169364136
methyl N'-[4-(butanoylamino)phenyl]-N-cyanocarbamimidothioate
CID 169363160
methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate
CID 129132031
methyl N'-(4-tert-butyl-2-phenylphenyl)-N-cyanocarbamimidothioate
CID 169360690
methyl N-cyano-N'-(3-cyano-4-methylphenyl)carbamimidothioate
CID 169360231

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]carbamimidothioate (CID 169361503) is methyl N-cyano-N'-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]carbamimidothioate is CS/C(=N\c1ccc(C(C)(C)CO)cc1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]carbamimidothioate?
The InChIKey is LVQNGOMIBYQHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-13(2,8-17)10-4-6-11(7-5-10)16-12(18-3)15-9-14/h4-7,17H,8H2,1-3H3,(H,15,16).
What are the key properties of methyl N-cyano-N'-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]carbamimidothioate?
methyl N-cyano-N'-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]carbamimidothioate has a molecular weight of 263.37 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]carbamimidothioate is sourced from PubChem (CID 169361503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).