N-[(4-methoxyphenyl)carbamothioyl]phenoxathiine-2-carboxamide

C21H16N2O3S2 — CID 5472175

IUPACN-[(4-methoxyphenyl)carbamothioyl]phenoxathiine-2-carboxamide
SMILESCOc1ccc(NC(=S)NC(=O)c2ccc3c(c2)Sc2ccccc2O3)cc1
InChIInChI=1S/C21H16N2O3S2/c1-25-15-9-7-14(8-10-15)22-21(27)23-20(24)13-6-11-17-19(12-13)28-18-5-3-2-4-16(18)26-17/h2-12H,1H3,(H2,22,23,24,27)
InChIKeyLUQPCVFPWGOMNF-UHFFFAOYSA-N
MW408.50 g/mol
LogP5.08
Rot. Bonds3

About N-[(4-methoxyphenyl)carbamothioyl]phenoxathiine-2-carboxamide

N-[(4-methoxyphenyl)carbamothioyl]phenoxathiine-2-carboxamide (PubChem CID 5472175) has the molecular formula C21H16N2O3S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)carbamothioyl]phenoxathiine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)carbamothioyl]phenoxathiine-2-carboxamide
PubChem CID5472175
Molecular FormulaC21H16N2O3S2
Molecular Weight408.50 g/mol
Exact Mass408.06
IUPAC NameN-[(4-methoxyphenyl)carbamothioyl]phenoxathiine-2-carboxamide
SMILESCOc1ccc(NC(=S)NC(=O)c2ccc3c(c2)Sc2ccccc2O3)cc1
InChIInChI=1S/C21H16N2O3S2/c1-25-15-9-7-14(8-10-15)22-21(27)23-20(24)13-6-11-17-19(12-13)28-18-5-3-2-4-16(18)26-17/h2-12H,1H3,(H2,22,23,24,27)
InChIKeyLUQPCVFPWGOMNF-UHFFFAOYSA-N
XLogP5.08
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)carbamothioyl]phenoxathiine-2-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)carbamothioyl]phenoxathiine-2-carboxamide (CID 5472175) is N-[(4-methoxyphenyl)carbamothioyl]phenoxathiine-2-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)carbamothioyl]phenoxathiine-2-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)carbamothioyl]phenoxathiine-2-carboxamide is COc1ccc(NC(=S)NC(=O)c2ccc3c(c2)Sc2ccccc2O3)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)carbamothioyl]phenoxathiine-2-carboxamide?
The InChIKey is LUQPCVFPWGOMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S2/c1-25-15-9-7-14(8-10-15)22-21(27)23-20(24)13-6-11-17-19(12-13)28-18-5-3-2-4-16(18)26-17/h2-12H,1H3,(H2,22,23,24,27).
What are the key properties of N-[(4-methoxyphenyl)carbamothioyl]phenoxathiine-2-carboxamide?
N-[(4-methoxyphenyl)carbamothioyl]phenoxathiine-2-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)carbamothioyl]phenoxathiine-2-carboxamide is sourced from PubChem (CID 5472175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).