methyl 3-(carbamothioylamino)-2-hydroxy-5-methoxybenzoate

C10H12N2O4S — CID 169357737

IUPACmethyl 3-(carbamothioylamino)-2-hydroxy-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)cc(NC(N)=S)c1O
InChIInChI=1S/C10H12N2O4S/c1-15-5-3-6(9(14)16-2)8(13)7(4-5)12-10(11)17/h3-4,13H,1-2H3,(H3,11,12,17)
InChIKeyLJTJLHBQNXJYCR-UHFFFAOYSA-N
MW256.28 g/mol
LogP0.84
Rot. Bonds3

About methyl 3-(carbamothioylamino)-2-hydroxy-5-methoxybenzoate

methyl 3-(carbamothioylamino)-2-hydroxy-5-methoxybenzoate (PubChem CID 169357737) has the molecular formula C10H12N2O4S and a molecular weight of 256.28 g/mol. Its IUPAC name is methyl 3-(carbamothioylamino)-2-hydroxy-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-(carbamothioylamino)-2-hydroxy-5-methoxybenzoate
PubChem CID169357737
Molecular FormulaC10H12N2O4S
Molecular Weight256.28 g/mol
Exact Mass256.05
IUPAC Namemethyl 3-(carbamothioylamino)-2-hydroxy-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)cc(NC(N)=S)c1O
InChIInChI=1S/C10H12N2O4S/c1-15-5-3-6(9(14)16-2)8(13)7(4-5)12-10(11)17/h3-4,13H,1-2H3,(H3,11,12,17)
InChIKeyLJTJLHBQNXJYCR-UHFFFAOYSA-N
XLogP0.84
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-bromo-2-hydroxy-5-methoxyphenyl)thiourea
CID 169359991
methyl 3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methoxybenzoate
CID 168521900
dimethyl 2-amino-5-methoxybenzene-1,3-dicarboxylate
CID 91737513
methyl 3-bromo-5-(carbamothioylamino)-2-fluoro-6-hydroxybenzoate
CID 169359081
methyl 2-[(carbamothioylhydrazinylidene)methyl]-3,5-dimethoxybenzoate
CID 168534711
5-methoxy-2-(methylamino)benzamide
CID 66991664
methyl 2-amino-5-methoxybenzoate
CID 13052275
methyl 3-iodo-2,5-dimethoxybenzoate
CID 134648385
1,3,5-trimethoxybenzene;urea
CID 174919725
methyl 3-bromo-5-ethoxy-2-hydroxybenzoate
CID 90416815
methyl 3-[(2-bromoacetyl)amino]-5-chloro-2-hydroxybenzoate
CID 134990934
1-amino-3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)urea;hydrochloride
CID 22099496

Frequently Asked Questions

What is the IUPAC name of methyl 3-(carbamothioylamino)-2-hydroxy-5-methoxybenzoate?
The IUPAC name of methyl 3-(carbamothioylamino)-2-hydroxy-5-methoxybenzoate (CID 169357737) is methyl 3-(carbamothioylamino)-2-hydroxy-5-methoxybenzoate.
What is the SMILES notation for methyl 3-(carbamothioylamino)-2-hydroxy-5-methoxybenzoate?
The canonical SMILES for methyl 3-(carbamothioylamino)-2-hydroxy-5-methoxybenzoate is COC(=O)c1cc(OC)cc(NC(N)=S)c1O.
What is the InChIKey of methyl 3-(carbamothioylamino)-2-hydroxy-5-methoxybenzoate?
The InChIKey is LJTJLHBQNXJYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4S/c1-15-5-3-6(9(14)16-2)8(13)7(4-5)12-10(11)17/h3-4,13H,1-2H3,(H3,11,12,17).
What are the key properties of methyl 3-(carbamothioylamino)-2-hydroxy-5-methoxybenzoate?
methyl 3-(carbamothioylamino)-2-hydroxy-5-methoxybenzoate has a molecular weight of 256.28 g/mol, XLogP of 0.84, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(carbamothioylamino)-2-hydroxy-5-methoxybenzoate is sourced from PubChem (CID 169357737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).