[[2-(3,4,5-trimethoxyphenyl)ethanethioyl]amino]carbamic acid

C12H16N2O5S — CID 19858435

IUPAC[[2-(3,4,5-trimethoxyphenyl)ethanethioyl]amino]carbamic acid
SMILESCOc1cc(CC(=S)NNC(=O)O)cc(OC)c1OC
InChIInChI=1S/C12H16N2O5S/c1-17-8-4-7(5-9(18-2)11(8)19-3)6-10(20)13-14-12(15)16/h4-5,14H,6H2,1-3H3,(H,13,20)(H,15,16)
InChIKeyHUBHSTYSBHRFAU-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.35
Rot. Bonds5

About [[2-(3,4,5-trimethoxyphenyl)ethanethioyl]amino]carbamic acid

[[2-(3,4,5-trimethoxyphenyl)ethanethioyl]amino]carbamic acid (PubChem CID 19858435) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is [[2-(3,4,5-trimethoxyphenyl)ethanethioyl]amino]carbamic acid.

Molecular Properties

Compound Name[[2-(3,4,5-trimethoxyphenyl)ethanethioyl]amino]carbamic acid
PubChem CID19858435
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name[[2-(3,4,5-trimethoxyphenyl)ethanethioyl]amino]carbamic acid
SMILESCOc1cc(CC(=S)NNC(=O)O)cc(OC)c1OC
InChIInChI=1S/C12H16N2O5S/c1-17-8-4-7(5-9(18-2)11(8)19-3)6-10(20)13-14-12(15)16/h4-5,14H,6H2,1-3H3,(H,13,20)(H,15,16)
InChIKeyHUBHSTYSBHRFAU-UHFFFAOYSA-N
XLogP1.35
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [[2-(3,4,5-trimethoxyphenyl)ethanethioyl]amino]carbamic acid 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

N-(4,5-dimethoxy-2-methylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 7751153
2-(3,4-dimethoxy-5-methylphenyl)acetic acid
CID 70527445
N-(4-acetamidophenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 4884121
3-(3,4,5-trimethoxyphenyl)propanoyl iodide
CID 152966840
2-methyl-4-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]benzoic acid
CID 119240417
4-methyl-3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]benzoic acid
CID 45428834
N-ethoxy-2-(3,4,5-trimethoxyphenyl)acetamide
CID 18168994
2-[2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]phenyl]acetic acid
CID 119218478
N-(2-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 2599423
N-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 2665020
2-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]butanoic acid
CID 82111127
N-(2-anilino-2-oxoethyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 55836388

Frequently Asked Questions

What is the IUPAC name of [[2-(3,4,5-trimethoxyphenyl)ethanethioyl]amino]carbamic acid?
The IUPAC name of [[2-(3,4,5-trimethoxyphenyl)ethanethioyl]amino]carbamic acid (CID 19858435) is [[2-(3,4,5-trimethoxyphenyl)ethanethioyl]amino]carbamic acid.
What is the SMILES notation for [[2-(3,4,5-trimethoxyphenyl)ethanethioyl]amino]carbamic acid?
The canonical SMILES for [[2-(3,4,5-trimethoxyphenyl)ethanethioyl]amino]carbamic acid is COc1cc(CC(=S)NNC(=O)O)cc(OC)c1OC.
What is the InChIKey of [[2-(3,4,5-trimethoxyphenyl)ethanethioyl]amino]carbamic acid?
The InChIKey is HUBHSTYSBHRFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-17-8-4-7(5-9(18-2)11(8)19-3)6-10(20)13-14-12(15)16/h4-5,14H,6H2,1-3H3,(H,13,20)(H,15,16).
What are the key properties of [[2-(3,4,5-trimethoxyphenyl)ethanethioyl]amino]carbamic acid?
[[2-(3,4,5-trimethoxyphenyl)ethanethioyl]amino]carbamic acid has a molecular weight of 300.34 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(3,4,5-trimethoxyphenyl)ethanethioyl]amino]carbamic acid is sourced from PubChem (CID 19858435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).