[4-[(carbamothioylhydrazinylidene)methyl]phenyl] propanoate

C11H13N3O2S — CID 168535389

IUPAC[4-[(carbamothioylhydrazinylidene)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C=NNC(N)=S)cc1
InChIInChI=1S/C11H13N3O2S/c1-2-10(15)16-9-5-3-8(4-6-9)7-13-14-11(12)17/h3-7H,2H2,1H3,(H3,12,14,17)
InChIKeyRCKDNGKTFJMZEH-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.17
Rot. Bonds4

About [4-[(carbamothioylhydrazinylidene)methyl]phenyl] propanoate

[4-[(carbamothioylhydrazinylidene)methyl]phenyl] propanoate (PubChem CID 168535389) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is [4-[(carbamothioylhydrazinylidene)methyl]phenyl] propanoate.

Molecular Properties

Compound Name[4-[(carbamothioylhydrazinylidene)methyl]phenyl] propanoate
PubChem CID168535389
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name[4-[(carbamothioylhydrazinylidene)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C=NNC(N)=S)cc1
InChIInChI=1S/C11H13N3O2S/c1-2-10(15)16-9-5-3-8(4-6-9)7-13-14-11(12)17/h3-7H,2H2,1H3,(H3,12,14,17)
InChIKeyRCKDNGKTFJMZEH-UHFFFAOYSA-N
XLogP1.17
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [4-[(carbamothioylhydrazinylidene)methyl]phenyl] propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methanehydrazonoylphenyl) propanoate
CID 168530335
[(E)-(4-propoxyphenyl)methylideneamino]thiourea
CID 6881283
[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
CID 162668932
[(4-ethylphenyl)methylideneamino]thiourea
CID 724608
[(4-dodecoxyphenyl)methylideneamino]thiourea
CID 75149769
methyl 4-[3-[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]propoxy]benzoate
CID 168536255
[[4-(2-methylprop-2-enoxy)phenyl]methylideneamino]thiourea
CID 85334914
[(E)-(4-formylphenyl)methylideneamino]thiourea
CID 139086855
[4-[(N'-methylcarbamimidoyl)amino]phenyl] propanoate
CID 68910088
[(Z)-[4-[[2-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
CID 139235234
[(E)-(4-ethoxyphenyl)methylideneamino]urea;methane
CID 18532062
[(4-butan-2-ylphenyl)methylideneamino]thiourea
CID 85334909

Frequently Asked Questions

What is the IUPAC name of [4-[(carbamothioylhydrazinylidene)methyl]phenyl] propanoate?
The IUPAC name of [4-[(carbamothioylhydrazinylidene)methyl]phenyl] propanoate (CID 168535389) is [4-[(carbamothioylhydrazinylidene)methyl]phenyl] propanoate.
What is the SMILES notation for [4-[(carbamothioylhydrazinylidene)methyl]phenyl] propanoate?
The canonical SMILES for [4-[(carbamothioylhydrazinylidene)methyl]phenyl] propanoate is CCC(=O)Oc1ccc(C=NNC(N)=S)cc1.
What is the InChIKey of [4-[(carbamothioylhydrazinylidene)methyl]phenyl] propanoate?
The InChIKey is RCKDNGKTFJMZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-2-10(15)16-9-5-3-8(4-6-9)7-13-14-11(12)17/h3-7H,2H2,1H3,(H3,12,14,17).
What are the key properties of [4-[(carbamothioylhydrazinylidene)methyl]phenyl] propanoate?
[4-[(carbamothioylhydrazinylidene)methyl]phenyl] propanoate has a molecular weight of 251.31 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(carbamothioylhydrazinylidene)methyl]phenyl] propanoate is sourced from PubChem (CID 168535389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).