tert-butyl N-[4-methyl-1-[2-(methylcarbamothioyl)hydrazinyl]-1-oxopentan-3-yl]carbamate

C13H26N4O3S — CID 134256980

IUPACtert-butyl N-[4-methyl-1-[2-(methylcarbamothioyl)hydrazinyl]-1-oxopentan-3-yl]carbamate
SMILESCNC(=S)NNC(=O)CC(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C13H26N4O3S/c1-8(2)9(15-12(19)20-13(3,4)5)7-10(18)16-17-11(21)14-6/h8-9H,7H2,1-6H3,(H,15,19)(H,16,18)(H2,14,17,21)
InChIKeyKNMMTHSLWLKREE-UHFFFAOYSA-N
MW318.44 g/mol
LogP1.05
Rot. Bonds4

About tert-butyl N-[4-methyl-1-[2-(methylcarbamothioyl)hydrazinyl]-1-oxopentan-3-yl]carbamate

tert-butyl N-[4-methyl-1-[2-(methylcarbamothioyl)hydrazinyl]-1-oxopentan-3-yl]carbamate (PubChem CID 134256980) has the molecular formula C13H26N4O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-1-[2-(methylcarbamothioyl)hydrazinyl]-1-oxopentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methyl-1-[2-(methylcarbamothioyl)hydrazinyl]-1-oxopentan-3-yl]carbamate
PubChem CID134256980
Molecular FormulaC13H26N4O3S
Molecular Weight318.44 g/mol
Exact Mass318.17
IUPAC Nametert-butyl N-[4-methyl-1-[2-(methylcarbamothioyl)hydrazinyl]-1-oxopentan-3-yl]carbamate
SMILESCNC(=S)NNC(=O)CC(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C13H26N4O3S/c1-8(2)9(15-12(19)20-13(3,4)5)7-10(18)16-17-11(21)14-6/h8-9H,7H2,1-6H3,(H,15,19)(H,16,18)(H2,14,17,21)
InChIKeyKNMMTHSLWLKREE-UHFFFAOYSA-N
XLogP1.05
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11594439
tert-butyl N-[(3R)-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-3-yl]carbamate
CID 24824434
tert-butyl N-[(2S)-3-methyl-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]selanylbutan-2-yl]carbamate
CID 102155878
tert-butyl N-[(3R)-6-bromo-2-methyl-5-oxohexan-3-yl]carbamate
CID 170910641
tert-butyl N-[(2S)-1-iodo-3-methylbutan-2-yl]carbamate
CID 11141505
tert-butyl N-[(2R)-3-methyl-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]diselanyl]butan-2-yl]carbamate
CID 139264879
tert-butyl N-[(2R)-3-methyl-1-sulfanylbutan-2-yl]carbamate
CID 87477260
tert-butyl N-[4-(2-methylhydrazinyl)-4-oxobutan-2-yl]carbamate
CID 116849757
tert-butyl N-[(1Z,3S)-1-amino-1-hydroxyimino-4-methylpentan-3-yl]carbamate
CID 138708705
methyl (3R)-4-methyl-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]pentanoate
CID 102173101
tert-butyl N-(1,1,1-trifluoro-4-methylpentan-3-yl)carbamate
CID 58898105
methyl 2-[[5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate
CID 132521354

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-1-[2-(methylcarbamothioyl)hydrazinyl]-1-oxopentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[4-methyl-1-[2-(methylcarbamothioyl)hydrazinyl]-1-oxopentan-3-yl]carbamate (CID 134256980) is tert-butyl N-[4-methyl-1-[2-(methylcarbamothioyl)hydrazinyl]-1-oxopentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methyl-1-[2-(methylcarbamothioyl)hydrazinyl]-1-oxopentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-methyl-1-[2-(methylcarbamothioyl)hydrazinyl]-1-oxopentan-3-yl]carbamate is CNC(=S)NNC(=O)CC(NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[4-methyl-1-[2-(methylcarbamothioyl)hydrazinyl]-1-oxopentan-3-yl]carbamate?
The InChIKey is KNMMTHSLWLKREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O3S/c1-8(2)9(15-12(19)20-13(3,4)5)7-10(18)16-17-11(21)14-6/h8-9H,7H2,1-6H3,(H,15,19)(H,16,18)(H2,14,17,21).
What are the key properties of tert-butyl N-[4-methyl-1-[2-(methylcarbamothioyl)hydrazinyl]-1-oxopentan-3-yl]carbamate?
tert-butyl N-[4-methyl-1-[2-(methylcarbamothioyl)hydrazinyl]-1-oxopentan-3-yl]carbamate has a molecular weight of 318.44 g/mol, XLogP of 1.05, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methyl-1-[2-(methylcarbamothioyl)hydrazinyl]-1-oxopentan-3-yl]carbamate is sourced from PubChem (CID 134256980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).