tert-butyl N-[1-(carbamothioylhydrazinylidene)-1-phenylbutan-2-yl]carbamate

C16H24N4O2S — CID 174487611

IUPACtert-butyl N-[1-(carbamothioylhydrazinylidene)-1-phenylbutan-2-yl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)C(=NNC(N)=S)c1ccccc1
InChIInChI=1S/C16H24N4O2S/c1-5-12(18-15(21)22-16(2,3)4)13(19-20-14(17)23)11-9-7-6-8-10-11/h6-10,12H,5H2,1-4H3,(H,18,21)(H3,17,20,23)
InChIKeyHTWCVGGITWWHEW-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.53
Rot. Bonds5

About tert-butyl N-[1-(carbamothioylhydrazinylidene)-1-phenylbutan-2-yl]carbamate

tert-butyl N-[1-(carbamothioylhydrazinylidene)-1-phenylbutan-2-yl]carbamate (PubChem CID 174487611) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is tert-butyl N-[1-(carbamothioylhydrazinylidene)-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(carbamothioylhydrazinylidene)-1-phenylbutan-2-yl]carbamate
PubChem CID174487611
Molecular FormulaC16H24N4O2S
Molecular Weight336.46 g/mol
Exact Mass336.16
IUPAC Nametert-butyl N-[1-(carbamothioylhydrazinylidene)-1-phenylbutan-2-yl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)C(=NNC(N)=S)c1ccccc1
InChIInChI=1S/C16H24N4O2S/c1-5-12(18-15(21)22-16(2,3)4)13(19-20-14(17)23)11-9-7-6-8-10-11/h6-10,12H,5H2,1-4H3,(H,18,21)(H3,17,20,23)
InChIKeyHTWCVGGITWWHEW-UHFFFAOYSA-N
XLogP2.53
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 86654757
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide
CID 157460571
benzenecarbonothioyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 141164573
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 10472126
benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 10088509
phenacyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14308414
phenyl N-(1-amino-1-sulfanylidenebutan-2-yl)carbamate
CID 61124407
tert-butyl N-[1-(2-carbamoylanilino)-1-oxobutan-2-yl]carbamate
CID 123620758
4-O-[[amino(phenyl)methylidene]amino] 1-O-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 91108741
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoic acid
CID 71508404
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(carbamothioylhydrazinylidene)-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(carbamothioylhydrazinylidene)-1-phenylbutan-2-yl]carbamate (CID 174487611) is tert-butyl N-[1-(carbamothioylhydrazinylidene)-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(carbamothioylhydrazinylidene)-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(carbamothioylhydrazinylidene)-1-phenylbutan-2-yl]carbamate is CCC(NC(=O)OC(C)(C)C)C(=NNC(N)=S)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-(carbamothioylhydrazinylidene)-1-phenylbutan-2-yl]carbamate?
The InChIKey is HTWCVGGITWWHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2S/c1-5-12(18-15(21)22-16(2,3)4)13(19-20-14(17)23)11-9-7-6-8-10-11/h6-10,12H,5H2,1-4H3,(H,18,21)(H3,17,20,23).
What are the key properties of tert-butyl N-[1-(carbamothioylhydrazinylidene)-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[1-(carbamothioylhydrazinylidene)-1-phenylbutan-2-yl]carbamate has a molecular weight of 336.46 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(carbamothioylhydrazinylidene)-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 174487611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).