2-(carbamothioylamino)-3,4,5-trimethoxybenzoic acid

C11H14N2O5S — CID 169356258

IUPAC2-(carbamothioylamino)-3,4,5-trimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(NC(N)=S)c(OC)c1OC
InChIInChI=1S/C11H14N2O5S/c1-16-6-4-5(10(14)15)7(13-11(12)19)9(18-3)8(6)17-2/h4H,1-3H3,(H,14,15)(H3,12,13,19)
InChIKeyPQPLZDFHXATQFH-UHFFFAOYSA-N
MW286.31 g/mol
LogP1.07
Rot. Bonds5

About 2-(carbamothioylamino)-3,4,5-trimethoxybenzoic acid

2-(carbamothioylamino)-3,4,5-trimethoxybenzoic acid (PubChem CID 169356258) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is 2-(carbamothioylamino)-3,4,5-trimethoxybenzoic acid.

Molecular Properties

Compound Name2-(carbamothioylamino)-3,4,5-trimethoxybenzoic acid
PubChem CID169356258
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Name2-(carbamothioylamino)-3,4,5-trimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(NC(N)=S)c(OC)c1OC
InChIInChI=1S/C11H14N2O5S/c1-16-6-4-5(10(14)15)7(13-11(12)19)9(18-3)8(6)17-2/h4H,1-3H3,(H,14,15)(H3,12,13,19)
InChIKeyPQPLZDFHXATQFH-UHFFFAOYSA-N
XLogP1.07
TPSA103.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-carbamoylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid
CID 45307853
3-amino-2,4,5-trimethoxybenzoic acid
CID 63023847
(3,4,5-trimethoxyphenyl)thiourea
CID 2760811
3,4,5-trimethoxy-2-(thiophen-2-ylsulfonylamino)benzoic acid
CID 17426161
6-amino-2,3,4-trimethoxybenzoic acid
CID 13036392
3,4,5-trimethoxy-2-[(3-methoxycarbonylphenyl)sulfonylamino]benzoic acid
CID 31703151
2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoic acid
CID 169365503
2-[[1-(4-fluorobenzoyl)piperidine-4-carbonyl]amino]-3,4,5-trimethoxybenzoic acid
CID 17494724
6-carboxy-N-hydroxy-2,3,4-trimethoxybenzeneamine oxide
CID 21117177
2-[(2-bromo-4-methylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid
CID 35532742
2-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid
CID 55894761
4-(carbamothioylamino)-3-methoxybenzoic acid
CID 91875438

Frequently Asked Questions

What is the IUPAC name of 2-(carbamothioylamino)-3,4,5-trimethoxybenzoic acid?
The IUPAC name of 2-(carbamothioylamino)-3,4,5-trimethoxybenzoic acid (CID 169356258) is 2-(carbamothioylamino)-3,4,5-trimethoxybenzoic acid.
What is the SMILES notation for 2-(carbamothioylamino)-3,4,5-trimethoxybenzoic acid?
The canonical SMILES for 2-(carbamothioylamino)-3,4,5-trimethoxybenzoic acid is COc1cc(C(=O)O)c(NC(N)=S)c(OC)c1OC.
What is the InChIKey of 2-(carbamothioylamino)-3,4,5-trimethoxybenzoic acid?
The InChIKey is PQPLZDFHXATQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-16-6-4-5(10(14)15)7(13-11(12)19)9(18-3)8(6)17-2/h4H,1-3H3,(H,14,15)(H3,12,13,19).
What are the key properties of 2-(carbamothioylamino)-3,4,5-trimethoxybenzoic acid?
2-(carbamothioylamino)-3,4,5-trimethoxybenzoic acid has a molecular weight of 286.31 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamothioylamino)-3,4,5-trimethoxybenzoic acid is sourced from PubChem (CID 169356258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).