methyl 4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]benzoate

C13H17N3O2S — CID 2398118

IUPACmethyl 4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(C=NNC(=S)NC(C)C)cc1
InChIInChI=1S/C13H17N3O2S/c1-9(2)15-13(19)16-14-8-10-4-6-11(7-5-10)12(17)18-3/h4-9H,1-3H3,(H2,15,16,19)
InChIKeyKSDMLZFPVRQKSY-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.68
Rot. Bonds4

About methyl 4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]benzoate

methyl 4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]benzoate (PubChem CID 2398118) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is methyl 4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]benzoate
PubChem CID2398118
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Namemethyl 4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(C=NNC(=S)NC(C)C)cc1
InChIInChI=1S/C13H17N3O2S/c1-9(2)15-13(19)16-14-8-10-4-6-11(7-5-10)12(17)18-3/h4-9H,1-3H3,(H2,15,16,19)
InChIKeyKSDMLZFPVRQKSY-UHFFFAOYSA-N
XLogP1.68
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.68
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

methyl 4-[[2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 6904476
methyl 4-[(Z)-(butylcarbamothioylhydrazinylidene)methyl]benzoate
CID 6378083
methyl 4-[[2-[(Z)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 7934580
methyl 4-[(Z)-(cyclohexanecarbonylhydrazinylidene)methyl]benzoate
CID 6020609
1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 4266602
methyl 4-[[[4-[[(4-methoxycarbonylphenyl)methylideneamino]carbamoyl]phenyl]hydrazinylidene]methyl]benzoate
CID 4090499
1-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 2387400
N-[4-[(Z)-[[(2S)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide
CID 9175754
methyl 4-[3-[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]propoxy]benzoate
CID 168536255
methyl 4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]benzoate
CID 3636743
methyl 4-[(Z)-[[(2S)-2-(3-chlorophenoxy)propanoyl]hydrazinylidene]methyl]benzoate
CID 40542975
methyl 4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate
CID 8899268

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]benzoate (CID 2398118) is methyl 4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]benzoate is COC(=O)c1ccc(C=NNC(=S)NC(C)C)cc1.
What is the InChIKey of methyl 4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]benzoate?
The InChIKey is KSDMLZFPVRQKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-9(2)15-13(19)16-14-8-10-4-6-11(7-5-10)12(17)18-3/h4-9H,1-3H3,(H2,15,16,19).
What are the key properties of methyl 4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]benzoate?
methyl 4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]benzoate has a molecular weight of 279.37 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]benzoate is sourced from PubChem (CID 2398118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).