N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2,6-dimethoxybenzamide

C16H14FN3O5S — CID 19629420

IUPACN-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C16H14FN3O5S/c1-24-12-4-3-5-13(25-2)14(12)15(21)19-16(26)18-11-8-9(20(22)23)6-7-10(11)17/h3-8H,1-2H3,(H2,18,19,21,26)
InChIKeyBJVYIAPZWQGTNE-UHFFFAOYSA-N
MW379.37 g/mol
LogP2.88
Rot. Bonds5

About N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2,6-dimethoxybenzamide

N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2,6-dimethoxybenzamide (PubChem CID 19629420) has the molecular formula C16H14FN3O5S and a molecular weight of 379.37 g/mol. Its IUPAC name is N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2,6-dimethoxybenzamide
PubChem CID19629420
Molecular FormulaC16H14FN3O5S
Molecular Weight379.37 g/mol
Exact Mass379.06
IUPAC NameN-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C16H14FN3O5S/c1-24-12-4-3-5-13(25-2)14(12)15(21)19-16(26)18-11-8-9(20(22)23)6-7-10(11)17/h3-8H,1-2H3,(H2,18,19,21,26)
InChIKeyBJVYIAPZWQGTNE-UHFFFAOYSA-N
XLogP2.88
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.88
H-Bond Donors ≤ 52
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3,4,5-triethoxy-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide
CID 1339210
2,4-dichloro-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide
CID 3966361
N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628400
2,6-dimethoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 4285710
N-[(2-fluorophenyl)carbamothioyl]-3-nitrobenzamide
CID 880113
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 1292820
N-(2-fluoro-5-nitrophenyl)-3-methoxy-4-methylbenzamide
CID 134044498
5-chloro-N-(2-fluoro-5-nitrophenyl)-4-iodo-2-methoxybenzamide
CID 52696142
2-bromo-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2897203
N-[(2-hydroxyphenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 954653
2-fluoro-N-(2-fluoro-5-nitrophenyl)-3-methylbenzamide
CID 80710679
1-(4-fluoro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 168953674

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2,6-dimethoxybenzamide (CID 19629420) is N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2,6-dimethoxybenzamide?
The InChIKey is BJVYIAPZWQGTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O5S/c1-24-12-4-3-5-13(25-2)14(12)15(21)19-16(26)18-11-8-9(20(22)23)6-7-10(11)17/h3-8H,1-2H3,(H2,18,19,21,26).
What are the key properties of N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2,6-dimethoxybenzamide?
N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2,6-dimethoxybenzamide has a molecular weight of 379.37 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 19629420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).