tert-butyl N-[2-[dimethylaminomethylidenecarbamoyl(sulfanyl)amino]ethyl]carbamate

C11H22N4O3S — CID 91561171

IUPACtert-butyl N-[2-[dimethylaminomethylidenecarbamoyl(sulfanyl)amino]ethyl]carbamate
SMILESCN(C)C=NC(=O)N(S)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C11H22N4O3S/c1-11(2,3)18-10(17)12-6-7-15(19)9(16)13-8-14(4)5/h8,19H,6-7H2,1-5H3,(H,12,17)
InChIKeyGZBZYCXFQPLLAW-UHFFFAOYSA-N
MW290.39 g/mol
LogP1.37
Rot. Bonds4

About tert-butyl N-[2-[dimethylaminomethylidenecarbamoyl(sulfanyl)amino]ethyl]carbamate

tert-butyl N-[2-[dimethylaminomethylidenecarbamoyl(sulfanyl)amino]ethyl]carbamate (PubChem CID 91561171) has the molecular formula C11H22N4O3S and a molecular weight of 290.39 g/mol. Its IUPAC name is tert-butyl N-[2-[dimethylaminomethylidenecarbamoyl(sulfanyl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[dimethylaminomethylidenecarbamoyl(sulfanyl)amino]ethyl]carbamate
PubChem CID91561171
Molecular FormulaC11H22N4O3S
Molecular Weight290.39 g/mol
Exact Mass290.14
IUPAC Nametert-butyl N-[2-[dimethylaminomethylidenecarbamoyl(sulfanyl)amino]ethyl]carbamate
SMILESCN(C)C=NC(=O)N(S)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C11H22N4O3S/c1-11(2,3)18-10(17)12-6-7-15(19)9(16)13-8-14(4)5/h8,19H,6-7H2,1-5H3,(H,12,17)
InChIKeyGZBZYCXFQPLLAW-UHFFFAOYSA-N
XLogP1.37
TPSA74.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[methoxy(methyl)amino]ethyl]carbamate
CID 123324286
tert-butyl N-[4-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]butyl]-N-methylcarbamate
CID 87855894
tert-butyl N-[2-[methyl(methylsulfonyl)amino]ethyl]carbamate
CID 139270813
tert-butyl N-[2-[2-methoxyethyl(methyl)amino]ethyl]carbamate
CID 65142937
tert-butyl N-[2-[2-hydroxypropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate
CID 102239667
tert-butyl N-[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]ethyl]carbamate
CID 166846114
tert-butyl N-[2-(dimethylcarbamoylamino)ethyl]carbamate
CID 78978111
2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]ethyl 3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate
CID 168851314
tert-butyl N-[2-[4-hydroxybutyl(methyl)amino]ethyl]carbamate
CID 177165285
tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
CID 170606638
tert-butyl N-[4-[[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-methylamino]-2,2-dimethylbutyl]carbamate
CID 139538581
tert-butyl N-(3,3-dihydroxypropyl)carbamate
CID 89159940

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[dimethylaminomethylidenecarbamoyl(sulfanyl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[dimethylaminomethylidenecarbamoyl(sulfanyl)amino]ethyl]carbamate (CID 91561171) is tert-butyl N-[2-[dimethylaminomethylidenecarbamoyl(sulfanyl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[dimethylaminomethylidenecarbamoyl(sulfanyl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[dimethylaminomethylidenecarbamoyl(sulfanyl)amino]ethyl]carbamate is CN(C)C=NC(=O)N(S)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[dimethylaminomethylidenecarbamoyl(sulfanyl)amino]ethyl]carbamate?
The InChIKey is GZBZYCXFQPLLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O3S/c1-11(2,3)18-10(17)12-6-7-15(19)9(16)13-8-14(4)5/h8,19H,6-7H2,1-5H3,(H,12,17).
What are the key properties of tert-butyl N-[2-[dimethylaminomethylidenecarbamoyl(sulfanyl)amino]ethyl]carbamate?
tert-butyl N-[2-[dimethylaminomethylidenecarbamoyl(sulfanyl)amino]ethyl]carbamate has a molecular weight of 290.39 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[dimethylaminomethylidenecarbamoyl(sulfanyl)amino]ethyl]carbamate is sourced from PubChem (CID 91561171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).