S-[2-[(2,6-dimethylphenyl)carbamoyl]-4-nitrophenyl] thiophene-2-carbothioate

C20H16N2O4S2 — CID 102388216

IUPACS-[2-[(2,6-dimethylphenyl)carbamoyl]-4-nitrophenyl] thiophene-2-carbothioate
SMILESCc1cccc(C)c1NC(=O)c1cc([N+](=O)[O-])ccc1SC(=O)c1cccs1
InChIInChI=1S/C20H16N2O4S2/c1-12-5-3-6-13(2)18(12)21-19(23)15-11-14(22(25)26)8-9-16(15)28-20(24)17-7-4-10-27-17/h3-11H,1-2H3,(H,21,23)
InChIKeyFGJVDVRCJHBZMT-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.46
Rot. Bonds5

About S-[2-[(2,6-dimethylphenyl)carbamoyl]-4-nitrophenyl] thiophene-2-carbothioate

S-[2-[(2,6-dimethylphenyl)carbamoyl]-4-nitrophenyl] thiophene-2-carbothioate (PubChem CID 102388216) has the molecular formula C20H16N2O4S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is S-[2-[(2,6-dimethylphenyl)carbamoyl]-4-nitrophenyl] thiophene-2-carbothioate.

Molecular Properties

Compound NameS-[2-[(2,6-dimethylphenyl)carbamoyl]-4-nitrophenyl] thiophene-2-carbothioate
PubChem CID102388216
Molecular FormulaC20H16N2O4S2
Molecular Weight412.49 g/mol
Exact Mass412.06
IUPAC NameS-[2-[(2,6-dimethylphenyl)carbamoyl]-4-nitrophenyl] thiophene-2-carbothioate
SMILESCc1cccc(C)c1NC(=O)c1cc([N+](=O)[O-])ccc1SC(=O)c1cccs1
InChIInChI=1S/C20H16N2O4S2/c1-12-5-3-6-13(2)18(12)21-19(23)15-11-14(22(25)26)8-9-16(15)28-20(24)17-7-4-10-27-17/h3-11H,1-2H3,(H,21,23)
InChIKeyFGJVDVRCJHBZMT-UHFFFAOYSA-N
XLogP5.46
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-6-methylphenyl)-2-iodo-5-nitrobenzamide
CID 66255521
N-(2-chloro-6-methylphenyl)thiophene-2-carboxamide
CID 66254505
N-(2-methyl-6-propan-2-ylphenyl)-2,4-dinitrobenzamide
CID 3565991
N-[3-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906162
N-(4-methyl-1,3-thiazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide
CID 4785487
2-chloro-N-(2-ethyl-6-methylphenyl)-3,5-dinitrobenzamide
CID 4633435
N-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiophene-2-carboxamide
CID 5402036
N-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906235
2-chloro-5-nitro-N-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]benzamide
CID 121131720
N-(4-hydroxy-2,6-dimethylphenyl)-2,4-dinitrobenzamide
CID 5120392
3-methyl-2-[(4-nitrobenzoyl)amino]benzoic acid
CID 2866795
N-(2,6-dimethylphenyl)-2-(2-methyl-5-nitroanilino)acetamide
CID 9081630

Frequently Asked Questions

What is the IUPAC name of S-[2-[(2,6-dimethylphenyl)carbamoyl]-4-nitrophenyl] thiophene-2-carbothioate?
The IUPAC name of S-[2-[(2,6-dimethylphenyl)carbamoyl]-4-nitrophenyl] thiophene-2-carbothioate (CID 102388216) is S-[2-[(2,6-dimethylphenyl)carbamoyl]-4-nitrophenyl] thiophene-2-carbothioate.
What is the SMILES notation for S-[2-[(2,6-dimethylphenyl)carbamoyl]-4-nitrophenyl] thiophene-2-carbothioate?
The canonical SMILES for S-[2-[(2,6-dimethylphenyl)carbamoyl]-4-nitrophenyl] thiophene-2-carbothioate is Cc1cccc(C)c1NC(=O)c1cc([N+](=O)[O-])ccc1SC(=O)c1cccs1.
What is the InChIKey of S-[2-[(2,6-dimethylphenyl)carbamoyl]-4-nitrophenyl] thiophene-2-carbothioate?
The InChIKey is FGJVDVRCJHBZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S2/c1-12-5-3-6-13(2)18(12)21-19(23)15-11-14(22(25)26)8-9-16(15)28-20(24)17-7-4-10-27-17/h3-11H,1-2H3,(H,21,23).
What are the key properties of S-[2-[(2,6-dimethylphenyl)carbamoyl]-4-nitrophenyl] thiophene-2-carbothioate?
S-[2-[(2,6-dimethylphenyl)carbamoyl]-4-nitrophenyl] thiophene-2-carbothioate has a molecular weight of 412.49 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(2,6-dimethylphenyl)carbamoyl]-4-nitrophenyl] thiophene-2-carbothioate is sourced from PubChem (CID 102388216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).