methyl 6-[[(Z)-1-thiophen-2-ylethylideneamino]carbamothioylamino]hexanoate

C14H21N3O2S2 — CID 9350379

IUPACmethyl 6-[[(Z)-1-thiophen-2-ylethylideneamino]carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)N/N=C(/C)c1cccs1
InChIInChI=1S/C14H21N3O2S2/c1-11(12-7-6-10-21-12)16-17-14(20)15-9-5-3-4-8-13(18)19-2/h6-7,10H,3-5,8-9H2,1-2H3,(H2,15,17,20)/b16-11-
InChIKeyKXVMLOXIPIYDCN-WJDWOHSUSA-N
MW327.47 g/mol
LogP2.67
Rot. Bonds8

About methyl 6-[[(Z)-1-thiophen-2-ylethylideneamino]carbamothioylamino]hexanoate

methyl 6-[[(Z)-1-thiophen-2-ylethylideneamino]carbamothioylamino]hexanoate (PubChem CID 9350379) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is methyl 6-[[(Z)-1-thiophen-2-ylethylideneamino]carbamothioylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[(Z)-1-thiophen-2-ylethylideneamino]carbamothioylamino]hexanoate
PubChem CID9350379
Molecular FormulaC14H21N3O2S2
Molecular Weight327.47 g/mol
Exact Mass327.11
IUPAC Namemethyl 6-[[(Z)-1-thiophen-2-ylethylideneamino]carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)N/N=C(/C)c1cccs1
InChIInChI=1S/C14H21N3O2S2/c1-11(12-7-6-10-21-12)16-17-14(20)15-9-5-3-4-8-13(18)19-2/h6-7,10H,3-5,8-9H2,1-2H3,(H2,15,17,20)/b16-11-
InChIKeyKXVMLOXIPIYDCN-WJDWOHSUSA-N
XLogP2.67
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-[[(Z)-1-thiophen-2-ylethylideneamino]carbamothioylamino]hexanoate with MolForge

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Related Compounds

methyl 6-[[(Z)-1-phenylethylideneamino]carbamothioylamino]hexanoate
CID 9350356
methyl 6-[[2-[(Z)-1-thiophen-2-ylethylideneamino]oxyacetyl]amino]hexanoate
CID 6375482
N,N'-bis[(E)-1-thiophen-2-ylethylideneamino]heptanediamide
CID 19685885
methyl 4-(thiophene-2-carbonylamino)butanoate
CID 60645503
N-(1-thiophen-2-ylethylideneamino)octanamide
CID 2841814
N-(1-thiophen-2-ylethylideneamino)dodecanamide
CID 4295829
1-prop-2-enyl-3-(1-thiophen-2-ylethylideneamino)thiourea
CID 2792561
N-[(E)-1-thiophen-2-ylethylideneamino]nonanamide
CID 6307256
N-(hexylcarbamothioyl)thiophene-2-carboxamide
CID 19187816
methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]butanoate
CID 108807722
methyl 6-[[(Z)-(4-phenylphenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9350453
methyl 6-[[(Z)-(4-chlorophenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9350345

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(Z)-1-thiophen-2-ylethylideneamino]carbamothioylamino]hexanoate?
The IUPAC name of methyl 6-[[(Z)-1-thiophen-2-ylethylideneamino]carbamothioylamino]hexanoate (CID 9350379) is methyl 6-[[(Z)-1-thiophen-2-ylethylideneamino]carbamothioylamino]hexanoate.
What is the SMILES notation for methyl 6-[[(Z)-1-thiophen-2-ylethylideneamino]carbamothioylamino]hexanoate?
The canonical SMILES for methyl 6-[[(Z)-1-thiophen-2-ylethylideneamino]carbamothioylamino]hexanoate is COC(=O)CCCCCNC(=S)N/N=C(/C)c1cccs1.
What is the InChIKey of methyl 6-[[(Z)-1-thiophen-2-ylethylideneamino]carbamothioylamino]hexanoate?
The InChIKey is KXVMLOXIPIYDCN-WJDWOHSUSA-N. The full InChI is InChI=1S/C14H21N3O2S2/c1-11(12-7-6-10-21-12)16-17-14(20)15-9-5-3-4-8-13(18)19-2/h6-7,10H,3-5,8-9H2,1-2H3,(H2,15,17,20)/b16-11-.
What are the key properties of methyl 6-[[(Z)-1-thiophen-2-ylethylideneamino]carbamothioylamino]hexanoate?
methyl 6-[[(Z)-1-thiophen-2-ylethylideneamino]carbamothioylamino]hexanoate has a molecular weight of 327.47 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(Z)-1-thiophen-2-ylethylideneamino]carbamothioylamino]hexanoate is sourced from PubChem (CID 9350379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).