(2,4,6-trimethoxyphenyl)carbamothioic S-acid

C10H13NO4S — CID 115169717

IUPAC(2,4,6-trimethoxyphenyl)carbamothioic S-acid
SMILESCOc1cc(OC)c(NC(=O)S)c(OC)c1
InChIInChI=1S/C10H13NO4S/c1-13-6-4-7(14-2)9(11-10(12)16)8(5-6)15-3/h4-5H,1-3H3,(H2,11,12,16)
InChIKeyWRWJLDVUJLYNSF-UHFFFAOYSA-N
MW243.28 g/mol
LogP2.17
Rot. Bonds4

About (2,4,6-trimethoxyphenyl)carbamothioic S-acid

(2,4,6-trimethoxyphenyl)carbamothioic S-acid (PubChem CID 115169717) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is (2,4,6-trimethoxyphenyl)carbamothioic S-acid.

Molecular Properties

Compound Name(2,4,6-trimethoxyphenyl)carbamothioic S-acid
PubChem CID115169717
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name(2,4,6-trimethoxyphenyl)carbamothioic S-acid
SMILESCOc1cc(OC)c(NC(=O)S)c(OC)c1
InChIInChI=1S/C10H13NO4S/c1-13-6-4-7(14-2)9(11-10(12)16)8(5-6)15-3/h4-5H,1-3H3,(H2,11,12,16)
InChIKeyWRWJLDVUJLYNSF-UHFFFAOYSA-N
XLogP2.17
TPSA56.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-oxo-2-(2,4,6-trimethoxyanilino)acetic acid
CID 82499633
[2-[(2,4,6-trimethoxyphenyl)carbamoyl]hydrazinyl]phosphonic acid
CID 19764431
4-chloro-N-(2,4,6-trimethoxyphenyl)benzamide
CID 110778514
3-cyano-N-(2,4,6-trimethoxyphenyl)propanamide
CID 21469465
2-(2,4-dimethoxy-6-methylanilino)-2-oxoacetic acid
CID 115141187
1-(2,4,6-trimethoxyanilino)propan-2-one
CID 115234477
N-(2-chloro-4,6-dimethoxyphenyl)propanamide
CID 38114192
(4-methoxyphenyl)carbamothioic S-acid
CID 12725828
1-(2H-tetrazol-5-yl)-3-(2,4,6-trimethoxyphenyl)urea
CID 10851307
3-(4-fluorophenyl)-N-(2,4,6-trimethoxyphenyl)propanamide
CID 110778529
2,2-dimethyl-N-(2,4,6-trimethoxyphenyl)octadecanamide
CID 14276081
2-(1H-pyrrol-2-yl)-N-(2,4,6-trimethoxyphenyl)acetamide
CID 57247164

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethoxyphenyl)carbamothioic S-acid?
The IUPAC name of (2,4,6-trimethoxyphenyl)carbamothioic S-acid (CID 115169717) is (2,4,6-trimethoxyphenyl)carbamothioic S-acid.
What is the SMILES notation for (2,4,6-trimethoxyphenyl)carbamothioic S-acid?
The canonical SMILES for (2,4,6-trimethoxyphenyl)carbamothioic S-acid is COc1cc(OC)c(NC(=O)S)c(OC)c1.
What is the InChIKey of (2,4,6-trimethoxyphenyl)carbamothioic S-acid?
The InChIKey is WRWJLDVUJLYNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-13-6-4-7(14-2)9(11-10(12)16)8(5-6)15-3/h4-5H,1-3H3,(H2,11,12,16).
What are the key properties of (2,4,6-trimethoxyphenyl)carbamothioic S-acid?
(2,4,6-trimethoxyphenyl)carbamothioic S-acid has a molecular weight of 243.28 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethoxyphenyl)carbamothioic S-acid is sourced from PubChem (CID 115169717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).