4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoic acid

C12H13N3O2S — CID 6868487

IUPAC4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoic acid
SMILESC=CCNC(=S)N/N=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13N3O2S/c1-2-7-13-12(18)15-14-8-9-3-5-10(6-4-9)11(16)17/h2-6,8H,1,7H2,(H,16,17)(H2,13,15,18)/b14-8+
InChIKeyVQMZQWICFVZKMK-RIYZIHGNSA-N
MW263.32 g/mol
LogP1.37
Rot. Bonds5

About 4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoic acid

4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoic acid (PubChem CID 6868487) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoic acid
PubChem CID6868487
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoic acid
SMILESC=CCNC(=S)N/N=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13N3O2S/c1-2-7-13-12(18)15-14-8-9-3-5-10(6-4-9)11(16)17/h2-6,8H,1,7H2,(H,16,17)(H2,13,15,18)/b14-8+
InChIKeyVQMZQWICFVZKMK-RIYZIHGNSA-N
XLogP1.37
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-prop-2-enyl-3-[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 7694999
[2-(4-methylanilino)-2-oxoethyl] 4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoate
CID 126219491
1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 6186411
1-[(E)-phenacylideneamino]-3-prop-2-enylthiourea
CID 140501795
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6910866
[4-[(prop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl] 3-(4-chlorophenyl)prop-2-enoate
CID 4109631
1-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 2382134
1-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135731072
1-[(E)-(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7695022
1-[(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 3625967
1-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 5130912
4-[(carbamoylhydrazinylidene)methyl]benzoic acid
CID 2588651

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoic acid?
The IUPAC name of 4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoic acid (CID 6868487) is 4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoic acid?
The canonical SMILES for 4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoic acid is C=CCNC(=S)N/N=C/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoic acid?
The InChIKey is VQMZQWICFVZKMK-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-2-7-13-12(18)15-14-8-9-3-5-10(6-4-9)11(16)17/h2-6,8H,1,7H2,(H,16,17)(H2,13,15,18)/b14-8+.
What are the key properties of 4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoic acid?
4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoic acid has a molecular weight of 263.32 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoic acid is sourced from PubChem (CID 6868487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).