[2-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] propanimidothioate

C15H19N3O2S — CID 139301046

IUPAC[2-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] propanimidothioate
SMILES[H]/N=C(\CC)Sc1c(C#N)cccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H19N3O2S/c1-5-12(17)21-13-10(9-16)7-6-8-11(13)18-14(19)20-15(2,3)4/h6-8,17H,5H2,1-4H3,(H,18,19)/b17-12+
InChIKeyKCPLDKQIBJXMBK-SFQUDFHCSA-N
MW305.40 g/mol
LogP4.38
Rot. Bonds3

About [2-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] propanimidothioate

[2-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] propanimidothioate (PubChem CID 139301046) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is [2-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] propanimidothioate.

Molecular Properties

Compound Name[2-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] propanimidothioate
PubChem CID139301046
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name[2-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] propanimidothioate
SMILES[H]/N=C(\CC)Sc1c(C#N)cccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H19N3O2S/c1-5-12(17)21-13-10(9-16)7-6-8-11(13)18-14(19)20-15(2,3)4/h6-8,17H,5H2,1-4H3,(H,18,19)/b17-12+
InChIKeyKCPLDKQIBJXMBK-SFQUDFHCSA-N
XLogP4.38
TPSA85.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(hydroxymethyl)-3-methylphenyl]carbamate
CID 14368463
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
tert-butyl N-[[4-(2-cyanoanilino)-4-oxobutan-2-ylidene]amino]carbamate
CID 7228783
tert-butyl N-(3-cyanopyridine-2-carboximidoyl)carbamate;hydrochloride
CID 137346614
tert-butyl N-(5-cyano-6-ethyl-2-pyridinyl)carbamate
CID 18926411
tert-butyl N-[(1R)-4-cyano-2,3-dihydro-1H-inden-1-yl]carbamate
CID 52938554
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8521037
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]but-3-ynoate
CID 134943764
[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxyphenyl]boronic acid
CID 67270338
tert-butyl N-[3-[(dimethylamino)methyl]-2-hydroxyphenyl]carbamate
CID 24763845
tert-butyl N-[2-(prop-1-enylamino)phenyl]carbamate
CID 150343828
tert-butyl N-(2-amino-3-methylphenyl)carbamate
CID 76849218

Frequently Asked Questions

What is the IUPAC name of [2-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] propanimidothioate?
The IUPAC name of [2-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] propanimidothioate (CID 139301046) is [2-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] propanimidothioate.
What is the SMILES notation for [2-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] propanimidothioate?
The canonical SMILES for [2-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] propanimidothioate is [H]/N=C(\CC)Sc1c(C#N)cccc1NC(=O)OC(C)(C)C.
What is the InChIKey of [2-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] propanimidothioate?
The InChIKey is KCPLDKQIBJXMBK-SFQUDFHCSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-5-12(17)21-13-10(9-16)7-6-8-11(13)18-14(19)20-15(2,3)4/h6-8,17H,5H2,1-4H3,(H,18,19)/b17-12+.
What are the key properties of [2-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] propanimidothioate?
[2-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] propanimidothioate has a molecular weight of 305.40 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] propanimidothioate is sourced from PubChem (CID 139301046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).