4-(dodecylcarbamothioylamino)-2-hydroxybenzoic acid

C20H32N2O3S — CID 139668363

IUPAC4-(dodecylcarbamothioylamino)-2-hydroxybenzoic acid
SMILESCCCCCCCCCCCCNC(=S)Nc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C20H32N2O3S/c1-2-3-4-5-6-7-8-9-10-11-14-21-20(26)22-16-12-13-17(19(24)25)18(23)15-16/h12-13,15,23H,2-11,14H2,1H3,(H,24,25)(H2,21,22,26)
InChIKeyXBKAZABJBCYJEB-UHFFFAOYSA-N
MW380.55 g/mol
LogP5.30
Rot. Bonds13

About 4-(dodecylcarbamothioylamino)-2-hydroxybenzoic acid

4-(dodecylcarbamothioylamino)-2-hydroxybenzoic acid (PubChem CID 139668363) has the molecular formula C20H32N2O3S and a molecular weight of 380.55 g/mol. Its IUPAC name is 4-(dodecylcarbamothioylamino)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(dodecylcarbamothioylamino)-2-hydroxybenzoic acid
PubChem CID139668363
Molecular FormulaC20H32N2O3S
Molecular Weight380.55 g/mol
Exact Mass380.21
IUPAC Name4-(dodecylcarbamothioylamino)-2-hydroxybenzoic acid
SMILESCCCCCCCCCCCCNC(=S)Nc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C20H32N2O3S/c1-2-3-4-5-6-7-8-9-10-11-14-21-20(26)22-16-12-13-17(19(24)25)18(23)15-16/h12-13,15,23H,2-11,14H2,1H3,(H,24,25)(H2,21,22,26)
InChIKeyXBKAZABJBCYJEB-UHFFFAOYSA-N
XLogP5.30
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.55
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(dodecylcarbamothioylamino)-2-hydroxybenzoic 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

4-(dodecylamino)-2-hydroxybenzoic acid
CID 150878020
1-decyl-3-(3,4-dimethylphenyl)thiourea
CID 19651197
2-fluoro-4-(pentylcarbamoylamino)benzoic acid
CID 107795733
2-hydroxy-4-(undec-2-enoylamino)benzoic acid
CID 75231522
1-decyl-3-(3,4-dichlorophenyl)thiourea
CID 19651195
1-(3-acetylphenyl)-3-heptylthiourea
CID 19650862
1-dodecyl-3-(4-ethylphenyl)thiourea
CID 19651364
2-hydroxy-4-(phenylcarbamothioylamino)benzoic acid
CID 670881
4-(butylamino)-2-hydroxybenzoic acid;sulfuric acid
CID 68720617
4-[[(2S)-2-aminohexanoyl]amino]-2-hydroxybenzoic acid
CID 107144725
1-decyl-3-(4-sulfamoylphenyl)thiourea
CID 19651236
1-(3,4-dimethoxyphenyl)-3-octylthiourea
CID 19651030

Frequently Asked Questions

What is the IUPAC name of 4-(dodecylcarbamothioylamino)-2-hydroxybenzoic acid?
The IUPAC name of 4-(dodecylcarbamothioylamino)-2-hydroxybenzoic acid (CID 139668363) is 4-(dodecylcarbamothioylamino)-2-hydroxybenzoic acid.
What is the SMILES notation for 4-(dodecylcarbamothioylamino)-2-hydroxybenzoic acid?
The canonical SMILES for 4-(dodecylcarbamothioylamino)-2-hydroxybenzoic acid is CCCCCCCCCCCCNC(=S)Nc1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 4-(dodecylcarbamothioylamino)-2-hydroxybenzoic acid?
The InChIKey is XBKAZABJBCYJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3S/c1-2-3-4-5-6-7-8-9-10-11-14-21-20(26)22-16-12-13-17(19(24)25)18(23)15-16/h12-13,15,23H,2-11,14H2,1H3,(H,24,25)(H2,21,22,26).
What are the key properties of 4-(dodecylcarbamothioylamino)-2-hydroxybenzoic acid?
4-(dodecylcarbamothioylamino)-2-hydroxybenzoic acid has a molecular weight of 380.55 g/mol, XLogP of 5.30, 13 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dodecylcarbamothioylamino)-2-hydroxybenzoic acid is sourced from PubChem (CID 139668363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).