[(E)-2-bromoprop-1-enyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethanimidothioate

C12H20BrN3O3S — CID 155037409

IUPAC[(E)-2-bromoprop-1-enyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethanimidothioate
SMILES[H]/N=C(/CNC(=O)CNC(=O)OC(C)(C)C)S/C=C(\C)Br
InChIInChI=1S/C12H20BrN3O3S/c1-8(13)7-20-9(14)5-15-10(17)6-16-11(18)19-12(2,3)4/h7,14H,5-6H2,1-4H3,(H,15,17)(H,16,18)/b8-7+,14-9-
InChIKeyJJSIATZECBVZJE-ZHCWNNSNSA-N
MW366.28 g/mol
LogP2.59
Rot. Bonds5

About [(E)-2-bromoprop-1-enyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethanimidothioate

[(E)-2-bromoprop-1-enyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethanimidothioate (PubChem CID 155037409) has the molecular formula C12H20BrN3O3S and a molecular weight of 366.28 g/mol. Its IUPAC name is [(E)-2-bromoprop-1-enyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethanimidothioate.

Molecular Properties

Compound Name[(E)-2-bromoprop-1-enyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethanimidothioate
PubChem CID155037409
Molecular FormulaC12H20BrN3O3S
Molecular Weight366.28 g/mol
Exact Mass365.04
IUPAC Name[(E)-2-bromoprop-1-enyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethanimidothioate
SMILES[H]/N=C(/CNC(=O)CNC(=O)OC(C)(C)C)S/C=C(\C)Br
InChIInChI=1S/C12H20BrN3O3S/c1-8(13)7-20-9(14)5-15-10(17)6-16-11(18)19-12(2,3)4/h7,14H,5-6H2,1-4H3,(H,15,17)(H,16,18)/b8-7+,14-9-
InChIKeyJJSIATZECBVZJE-ZHCWNNSNSA-N
XLogP2.59
TPSA91.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(E)-2-bromoprop-1-enyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethanimidothioate with MolForge

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Related Compounds

tert-butyl N-[2-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 126589495
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidothioate
CID 12715856
tert-butyl N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]carbamate
CID 14236095
tert-butyl N-(4-iminopentyl)carbamate
CID 159038278
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate
CID 89216603
tert-butyl N-[2-(methylaminomethylamino)-2-oxoethyl]carbamate
CID 134487192
S-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propan-2-yl] ethanethioate
CID 21268892
tert-butyl N-[2-(but-3-ynylamino)-2-oxoethyl]carbamate
CID 56765722
tert-butyl N-[2-(2,2-dihydroxypropylamino)-2-oxoethyl]carbamate
CID 167104195
tert-butyl N-[2-(methylamino)-2-oxoethyl]carbamate;hydrochloride
CID 91827965
tert-butyl N-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]carbamate
CID 134417923
2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]ethyl N-aminocarbamate
CID 135302900

Frequently Asked Questions

What is the IUPAC name of [(E)-2-bromoprop-1-enyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethanimidothioate?
The IUPAC name of [(E)-2-bromoprop-1-enyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethanimidothioate (CID 155037409) is [(E)-2-bromoprop-1-enyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethanimidothioate.
What is the SMILES notation for [(E)-2-bromoprop-1-enyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethanimidothioate?
The canonical SMILES for [(E)-2-bromoprop-1-enyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethanimidothioate is [H]/N=C(/CNC(=O)CNC(=O)OC(C)(C)C)S/C=C(\C)Br.
What is the InChIKey of [(E)-2-bromoprop-1-enyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethanimidothioate?
The InChIKey is JJSIATZECBVZJE-ZHCWNNSNSA-N. The full InChI is InChI=1S/C12H20BrN3O3S/c1-8(13)7-20-9(14)5-15-10(17)6-16-11(18)19-12(2,3)4/h7,14H,5-6H2,1-4H3,(H,15,17)(H,16,18)/b8-7+,14-9-.
What are the key properties of [(E)-2-bromoprop-1-enyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethanimidothioate?
[(E)-2-bromoprop-1-enyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethanimidothioate has a molecular weight of 366.28 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-bromoprop-1-enyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethanimidothioate is sourced from PubChem (CID 155037409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).