4-(carbamothioylhydrazinylidene)-4-(3,4-dimethoxyphenyl)butanoic acid

C13H17N3O4S — CID 4994062

IUPAC4-(carbamothioylhydrazinylidene)-4-(3,4-dimethoxyphenyl)butanoic acid
SMILESCOc1ccc(C(CCC(=O)O)=NNC(N)=S)cc1OC
InChIInChI=1S/C13H17N3O4S/c1-19-10-5-3-8(7-11(10)20-2)9(4-6-12(17)18)15-16-13(14)21/h3,5,7H,4,6H2,1-2H3,(H,17,18)(H3,14,16,21)
InChIKeyCMBJLKJDTYLXPK-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.11
Rot. Bonds7

About 4-(carbamothioylhydrazinylidene)-4-(3,4-dimethoxyphenyl)butanoic acid

4-(carbamothioylhydrazinylidene)-4-(3,4-dimethoxyphenyl)butanoic acid (PubChem CID 4994062) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-(carbamothioylhydrazinylidene)-4-(3,4-dimethoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-(carbamothioylhydrazinylidene)-4-(3,4-dimethoxyphenyl)butanoic acid
PubChem CID4994062
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name4-(carbamothioylhydrazinylidene)-4-(3,4-dimethoxyphenyl)butanoic acid
SMILESCOc1ccc(C(CCC(=O)O)=NNC(N)=S)cc1OC
InChIInChI=1S/C13H17N3O4S/c1-19-10-5-3-8(7-11(10)20-2)9(4-6-12(17)18)15-16-13(14)21/h3,5,7H,4,6H2,1-2H3,(H,17,18)(H3,14,16,21)
InChIKeyCMBJLKJDTYLXPK-UHFFFAOYSA-N
XLogP1.11
TPSA106.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

[1-(3,4-dimethoxyphenyl)propylideneamino]thiourea
CID 915555
[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea
CID 5355637
3,4-dimethoxy-N-(1-phenylbutylideneamino)benzamide
CID 3988968
N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]benzamide
CID 40604063
4-(4-tert-butylphenyl)-4-[(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinylidene]butanoic acid
CID 4843484
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 803110
1-[1-(3,4-dimethoxyphenyl)propylideneamino]-3-propan-2-ylthiourea
CID 5024066
4-(4-methoxy-3-methoxycarbonyloxyphenyl)-4-oxobutanoic acid
CID 168859769
1-butyl-3-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]thiourea
CID 18226943
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-3-phenylpropanamide
CID 4146056
3,4-dimethoxy-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide
CID 9232703

Frequently Asked Questions

What is the IUPAC name of 4-(carbamothioylhydrazinylidene)-4-(3,4-dimethoxyphenyl)butanoic acid?
The IUPAC name of 4-(carbamothioylhydrazinylidene)-4-(3,4-dimethoxyphenyl)butanoic acid (CID 4994062) is 4-(carbamothioylhydrazinylidene)-4-(3,4-dimethoxyphenyl)butanoic acid.
What is the SMILES notation for 4-(carbamothioylhydrazinylidene)-4-(3,4-dimethoxyphenyl)butanoic acid?
The canonical SMILES for 4-(carbamothioylhydrazinylidene)-4-(3,4-dimethoxyphenyl)butanoic acid is COc1ccc(C(CCC(=O)O)=NNC(N)=S)cc1OC.
What is the InChIKey of 4-(carbamothioylhydrazinylidene)-4-(3,4-dimethoxyphenyl)butanoic acid?
The InChIKey is CMBJLKJDTYLXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-19-10-5-3-8(7-11(10)20-2)9(4-6-12(17)18)15-16-13(14)21/h3,5,7H,4,6H2,1-2H3,(H,17,18)(H3,14,16,21).
What are the key properties of 4-(carbamothioylhydrazinylidene)-4-(3,4-dimethoxyphenyl)butanoic acid?
4-(carbamothioylhydrazinylidene)-4-(3,4-dimethoxyphenyl)butanoic acid has a molecular weight of 311.36 g/mol, XLogP of 1.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carbamothioylhydrazinylidene)-4-(3,4-dimethoxyphenyl)butanoic acid is sourced from PubChem (CID 4994062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).