methyl 4-[(Z)-(butylcarbamothioylhydrazinylidene)methyl]benzoate

C14H19N3O2S — CID 6378083

IUPACmethyl 4-[(Z)-(butylcarbamothioylhydrazinylidene)methyl]benzoate
SMILESCCCCNC(=S)N/N=C\c1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H19N3O2S/c1-3-4-9-15-14(20)17-16-10-11-5-7-12(8-6-11)13(18)19-2/h5-8,10H,3-4,9H2,1-2H3,(H2,15,17,20)/b16-10-
InChIKeyWDOMOWYEQXEFEF-YBEGLDIGSA-N
MW293.39 g/mol
LogP2.07
Rot. Bonds6

About methyl 4-[(Z)-(butylcarbamothioylhydrazinylidene)methyl]benzoate

methyl 4-[(Z)-(butylcarbamothioylhydrazinylidene)methyl]benzoate (PubChem CID 6378083) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is methyl 4-[(Z)-(butylcarbamothioylhydrazinylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-(butylcarbamothioylhydrazinylidene)methyl]benzoate
PubChem CID6378083
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Namemethyl 4-[(Z)-(butylcarbamothioylhydrazinylidene)methyl]benzoate
SMILESCCCCNC(=S)N/N=C\c1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H19N3O2S/c1-3-4-9-15-14(20)17-16-10-11-5-7-12(8-6-11)13(18)19-2/h5-8,10H,3-4,9H2,1-2H3,(H2,15,17,20)/b16-10-
InChIKeyWDOMOWYEQXEFEF-YBEGLDIGSA-N
XLogP2.07
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-butyl-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 3752376
methyl 4-[(Z)-(hexadecanoylhydrazinylidene)methyl]benzoate
CID 98298248
1-[(4-bromophenyl)methylideneamino]-3-butylthiourea
CID 5149307
1-hexadecyl-3-[(4-methylphenyl)methylideneamino]thiourea
CID 4561858
N-[4-[(octadecylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide
CID 3893705
methyl 4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]benzoate
CID 2398118
1-[(4-fluorophenyl)methylideneamino]-3-octadecylthiourea
CID 3914155
[4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
CID 5006499
1-butyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea
CID 9216342
methyl 4-[[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate
CID 3105043
1-[[4-(dimethylamino)phenyl]methylideneamino]-3-dodecylthiourea
CID 3978201
1-[(4-ethylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 3271002

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-(butylcarbamothioylhydrazinylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-(butylcarbamothioylhydrazinylidene)methyl]benzoate (CID 6378083) is methyl 4-[(Z)-(butylcarbamothioylhydrazinylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-(butylcarbamothioylhydrazinylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-(butylcarbamothioylhydrazinylidene)methyl]benzoate is CCCCNC(=S)N/N=C\c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(Z)-(butylcarbamothioylhydrazinylidene)methyl]benzoate?
The InChIKey is WDOMOWYEQXEFEF-YBEGLDIGSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-3-4-9-15-14(20)17-16-10-11-5-7-12(8-6-11)13(18)19-2/h5-8,10H,3-4,9H2,1-2H3,(H2,15,17,20)/b16-10-.
What are the key properties of methyl 4-[(Z)-(butylcarbamothioylhydrazinylidene)methyl]benzoate?
methyl 4-[(Z)-(butylcarbamothioylhydrazinylidene)methyl]benzoate has a molecular weight of 293.39 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-(butylcarbamothioylhydrazinylidene)methyl]benzoate is sourced from PubChem (CID 6378083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).