methyl 3-[(2-hydroxy-5-nitrophenyl)carbamothioylcarbamoyl]benzoate

C16H13N3O6S — CID 17175537

IUPACmethyl 3-[(2-hydroxy-5-nitrophenyl)carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2O)c1
InChIInChI=1S/C16H13N3O6S/c1-25-15(22)10-4-2-3-9(7-10)14(21)18-16(26)17-12-8-11(19(23)24)5-6-13(12)20/h2-8,20H,1H3,(H2,17,18,21,26)
InChIKeyRUGZDHKVHGIDEW-UHFFFAOYSA-N
MW375.36 g/mol
LogP2.21
Rot. Bonds4

About methyl 3-[(2-hydroxy-5-nitrophenyl)carbamothioylcarbamoyl]benzoate

methyl 3-[(2-hydroxy-5-nitrophenyl)carbamothioylcarbamoyl]benzoate (PubChem CID 17175537) has the molecular formula C16H13N3O6S and a molecular weight of 375.36 g/mol. Its IUPAC name is methyl 3-[(2-hydroxy-5-nitrophenyl)carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-hydroxy-5-nitrophenyl)carbamothioylcarbamoyl]benzoate
PubChem CID17175537
Molecular FormulaC16H13N3O6S
Molecular Weight375.36 g/mol
Exact Mass375.05
IUPAC Namemethyl 3-[(2-hydroxy-5-nitrophenyl)carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2O)c1
InChIInChI=1S/C16H13N3O6S/c1-25-15(22)10-4-2-3-9(7-10)14(21)18-16(26)17-12-8-11(19(23)24)5-6-13(12)20/h2-8,20H,1H3,(H2,17,18,21,26)
InChIKeyRUGZDHKVHGIDEW-UHFFFAOYSA-N
XLogP2.21
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(2-hydroxy-4-nitrophenyl)carbamoyl]benzoate
CID 108799749
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-iodobenzamide
CID 17104146
N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142648
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 4631697
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide
CID 17100127
methyl 3-[(4-nitrophenyl)carbamoyl]benzoate
CID 17175216
N-[[2-(methylamino)-5-nitrophenyl]carbamothioyl]benzamide
CID 11438918
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-methoxybenzamide
CID 22775551
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956850
N-[(2,3-dimethylphenyl)carbamothioyl]-3-nitrobenzamide
CID 4023124
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-3-iodobenzamide
CID 2278634
3-fluoro-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide
CID 2897736

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-hydroxy-5-nitrophenyl)carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 3-[(2-hydroxy-5-nitrophenyl)carbamothioylcarbamoyl]benzoate (CID 17175537) is methyl 3-[(2-hydroxy-5-nitrophenyl)carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-[(2-hydroxy-5-nitrophenyl)carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-[(2-hydroxy-5-nitrophenyl)carbamothioylcarbamoyl]benzoate is COC(=O)c1cccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2O)c1.
What is the InChIKey of methyl 3-[(2-hydroxy-5-nitrophenyl)carbamothioylcarbamoyl]benzoate?
The InChIKey is RUGZDHKVHGIDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O6S/c1-25-15(22)10-4-2-3-9(7-10)14(21)18-16(26)17-12-8-11(19(23)24)5-6-13(12)20/h2-8,20H,1H3,(H2,17,18,21,26).
What are the key properties of methyl 3-[(2-hydroxy-5-nitrophenyl)carbamothioylcarbamoyl]benzoate?
methyl 3-[(2-hydroxy-5-nitrophenyl)carbamothioylcarbamoyl]benzoate has a molecular weight of 375.36 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-hydroxy-5-nitrophenyl)carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 17175537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).