methyl N-propan-2-yl-4-(propan-2-yloxycarbonylamino)cyclohexane-1-carboximidothioate

C15H28N2O2S — CID 155115484

IUPACmethyl N-propan-2-yl-4-(propan-2-yloxycarbonylamino)cyclohexane-1-carboximidothioate
SMILESCS/C(=N\C(C)C)C1CCC(NC(=O)OC(C)C)CC1
InChIInChI=1S/C15H28N2O2S/c1-10(2)16-14(20-5)12-6-8-13(9-7-12)17-15(18)19-11(3)4/h10-13H,6-9H2,1-5H3,(H,17,18)/b16-14-
InChIKeyLPFPNCWVDQZPNM-PEZBUJJGSA-N
MW300.47 g/mol
LogP3.85
Rot. Bonds4

About methyl N-propan-2-yl-4-(propan-2-yloxycarbonylamino)cyclohexane-1-carboximidothioate

methyl N-propan-2-yl-4-(propan-2-yloxycarbonylamino)cyclohexane-1-carboximidothioate (PubChem CID 155115484) has the molecular formula C15H28N2O2S and a molecular weight of 300.47 g/mol. Its IUPAC name is methyl N-propan-2-yl-4-(propan-2-yloxycarbonylamino)cyclohexane-1-carboximidothioate.

Molecular Properties

Compound Namemethyl N-propan-2-yl-4-(propan-2-yloxycarbonylamino)cyclohexane-1-carboximidothioate
PubChem CID155115484
Molecular FormulaC15H28N2O2S
Molecular Weight300.47 g/mol
Exact Mass300.19
IUPAC Namemethyl N-propan-2-yl-4-(propan-2-yloxycarbonylamino)cyclohexane-1-carboximidothioate
SMILESCS/C(=N\C(C)C)C1CCC(NC(=O)OC(C)C)CC1
InChIInChI=1S/C15H28N2O2S/c1-10(2)16-14(20-5)12-6-8-13(9-7-12)17-15(18)19-11(3)4/h10-13H,6-9H2,1-5H3,(H,17,18)/b16-14-
InChIKeyLPFPNCWVDQZPNM-PEZBUJJGSA-N
XLogP3.85
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

propan-2-yl N-cyclooctylcarbamate
CID 116653938
ethyl (1Z)-N-[[(1S)-1-phenylethoxy]carbonylamino]-4-(propan-2-yloxycarbonylamino)cyclohexane-1-carboximidothioate
CID 155429027
3-(propan-2-yloxycarbonylamino)cyclohexane-1-carboxylic acid
CID 63044385
propan-2-yl N-(1-methylazetidin-3-yl)carbamate
CID 131006466
propan-2-yl N-(thiolan-3-yl)carbamate
CID 103062730
ethane;propan-2-yl 2-(cyclopropylamino)-2-oxoacetate
CID 145065663
propan-2-yl N-cyclohex-3-en-1-ylcarbamate
CID 116656490
propan-2-yl N-(7-bicyclo[4.1.0]heptanyl)carbamate
CID 130694028
tert-butyl N-[4-(1-methylsulfanylpropan-2-ylamino)cyclohexyl]carbamate
CID 115972049
propan-2-yl N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamate
CID 116655524
propan-2-yl N-(2-methylcyclobutyl)carbamate
CID 126981468
(2R,5S)-2-carbamothioyl-5-(propan-2-yloxycarbonylamino)piperidine-1-carboxylic acid
CID 175718498

Frequently Asked Questions

What is the IUPAC name of methyl N-propan-2-yl-4-(propan-2-yloxycarbonylamino)cyclohexane-1-carboximidothioate?
The IUPAC name of methyl N-propan-2-yl-4-(propan-2-yloxycarbonylamino)cyclohexane-1-carboximidothioate (CID 155115484) is methyl N-propan-2-yl-4-(propan-2-yloxycarbonylamino)cyclohexane-1-carboximidothioate.
What is the SMILES notation for methyl N-propan-2-yl-4-(propan-2-yloxycarbonylamino)cyclohexane-1-carboximidothioate?
The canonical SMILES for methyl N-propan-2-yl-4-(propan-2-yloxycarbonylamino)cyclohexane-1-carboximidothioate is CS/C(=N\C(C)C)C1CCC(NC(=O)OC(C)C)CC1.
What is the InChIKey of methyl N-propan-2-yl-4-(propan-2-yloxycarbonylamino)cyclohexane-1-carboximidothioate?
The InChIKey is LPFPNCWVDQZPNM-PEZBUJJGSA-N. The full InChI is InChI=1S/C15H28N2O2S/c1-10(2)16-14(20-5)12-6-8-13(9-7-12)17-15(18)19-11(3)4/h10-13H,6-9H2,1-5H3,(H,17,18)/b16-14-.
What are the key properties of methyl N-propan-2-yl-4-(propan-2-yloxycarbonylamino)cyclohexane-1-carboximidothioate?
methyl N-propan-2-yl-4-(propan-2-yloxycarbonylamino)cyclohexane-1-carboximidothioate has a molecular weight of 300.47 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-propan-2-yl-4-(propan-2-yloxycarbonylamino)cyclohexane-1-carboximidothioate is sourced from PubChem (CID 155115484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).