ethyl 2-[(carbamothioylhydrazinylidene)methyl]hexanoate

C10H19N3O2S — CID 3927458

IUPACethyl 2-[(carbamothioylhydrazinylidene)methyl]hexanoate
SMILESCCCCC(C=NNC(N)=S)C(=O)OCC
InChIInChI=1S/C10H19N3O2S/c1-3-5-6-8(9(14)15-4-2)7-12-13-10(11)16/h7-8H,3-6H2,1-2H3,(H3,11,13,16)
InChIKeyPURNANOGAJGIFY-UHFFFAOYSA-N
MW245.35 g/mol
LogP1.17
Rot. Bonds7

About ethyl 2-[(carbamothioylhydrazinylidene)methyl]hexanoate

ethyl 2-[(carbamothioylhydrazinylidene)methyl]hexanoate (PubChem CID 3927458) has the molecular formula C10H19N3O2S and a molecular weight of 245.35 g/mol. Its IUPAC name is ethyl 2-[(carbamothioylhydrazinylidene)methyl]hexanoate.

Molecular Properties

Compound Nameethyl 2-[(carbamothioylhydrazinylidene)methyl]hexanoate
PubChem CID3927458
Molecular FormulaC10H19N3O2S
Molecular Weight245.35 g/mol
Exact Mass245.12
IUPAC Nameethyl 2-[(carbamothioylhydrazinylidene)methyl]hexanoate
SMILESCCCCC(C=NNC(N)=S)C(=O)OCC
InChIInChI=1S/C10H19N3O2S/c1-3-5-6-8(9(14)15-4-2)7-12-13-10(11)16/h7-8H,3-6H2,1-2H3,(H3,11,13,16)
InChIKeyPURNANOGAJGIFY-UHFFFAOYSA-N
XLogP1.17
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 51.17
H-Bond Donors ≤ 52
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

[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)heptylideneamino]thiourea
CID 3004645
ethyl 2-formylheptanoate
CID 13330717
ethyl 2-(carbamothioylamino)propanoate
CID 61498979
[(E)-[(2S)-2-(methylamino)-3-oxobutylidene]amino]thiourea
CID 135189825
[(E)-[(2E)-2-(carbamothioylhydrazinylidene)ethylidene]amino]thiourea;propane
CID 172974668
ethyl 2-carbamoylhexanoate
CID 13444608
ethyl 2-methylhexanoate
CID 12714009
[(Z)-2,2-dichloroethylideneamino]thiourea
CID 6044632
(2R,3S,4S,5S,6Z)-6-(carbamothioylhydrazinylidene)-2,3,4,5-tetrahydroxyhexanoic acid
CID 124776177
ethyl 3-butylimino-2-methylpropanoate
CID 57183521
ethyl 2-(methoxycarbonylamino)hexanoate
CID 91718664
ethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 57360938

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(carbamothioylhydrazinylidene)methyl]hexanoate?
The IUPAC name of ethyl 2-[(carbamothioylhydrazinylidene)methyl]hexanoate (CID 3927458) is ethyl 2-[(carbamothioylhydrazinylidene)methyl]hexanoate.
What is the SMILES notation for ethyl 2-[(carbamothioylhydrazinylidene)methyl]hexanoate?
The canonical SMILES for ethyl 2-[(carbamothioylhydrazinylidene)methyl]hexanoate is CCCCC(C=NNC(N)=S)C(=O)OCC.
What is the InChIKey of ethyl 2-[(carbamothioylhydrazinylidene)methyl]hexanoate?
The InChIKey is PURNANOGAJGIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2S/c1-3-5-6-8(9(14)15-4-2)7-12-13-10(11)16/h7-8H,3-6H2,1-2H3,(H3,11,13,16).
What are the key properties of ethyl 2-[(carbamothioylhydrazinylidene)methyl]hexanoate?
ethyl 2-[(carbamothioylhydrazinylidene)methyl]hexanoate has a molecular weight of 245.35 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(carbamothioylhydrazinylidene)methyl]hexanoate is sourced from PubChem (CID 3927458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).