N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-pentoxybenzamide

C20H23N3O5S — CID 4935632

IUPACN-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2OC)cc1
InChIInChI=1S/C20H23N3O5S/c1-3-4-5-12-28-16-9-6-14(7-10-16)19(24)22-20(29)21-17-13-15(23(25)26)8-11-18(17)27-2/h6-11,13H,3-5,12H2,1-2H3,(H2,21,22,24,29)
InChIKeyRBUGNIGDGRWEAO-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.30
Rot. Bonds9

About N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-pentoxybenzamide

N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-pentoxybenzamide (PubChem CID 4935632) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-pentoxybenzamide.

Molecular Properties

Compound NameN-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-pentoxybenzamide
PubChem CID4935632
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC NameN-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2OC)cc1
InChIInChI=1S/C20H23N3O5S/c1-3-4-5-12-28-16-9-6-14(7-10-16)19(24)22-20(29)21-17-13-15(23(25)26)8-11-18(17)27-2/h6-11,13H,3-5,12H2,1-2H3,(H2,21,22,24,29)
InChIKeyRBUGNIGDGRWEAO-UHFFFAOYSA-N
XLogP4.30
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-butoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2899922
3-bromo-4-butoxy-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]benzamide
CID 4956014
4-hexoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 19170787
4-butoxy-3-methoxy-N-(2-methoxy-5-nitrophenyl)benzamide
CID 2213710
4-butoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 2288945
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-4-hexoxybenzamide
CID 4934201
N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935987
4-heptoxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 4950611
N-[(4-hexoxyphenyl)carbamothioyl]-3-nitrobenzamide
CID 4939479
4-butoxy-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide
CID 4016108
4-methoxy-N-(2-methoxy-5-nitrophenyl)benzamide
CID 871212
3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 29079757

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-pentoxybenzamide?
The IUPAC name of N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-pentoxybenzamide (CID 4935632) is N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-pentoxybenzamide.
What is the SMILES notation for N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-pentoxybenzamide?
The canonical SMILES for N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2OC)cc1.
What is the InChIKey of N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-pentoxybenzamide?
The InChIKey is RBUGNIGDGRWEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-3-4-5-12-28-16-9-6-14(7-10-16)19(24)22-20(29)21-17-13-15(23(25)26)8-11-18(17)27-2/h6-11,13H,3-5,12H2,1-2H3,(H2,21,22,24,29).
What are the key properties of N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-pentoxybenzamide?
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-pentoxybenzamide has a molecular weight of 417.49 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-pentoxybenzamide is sourced from PubChem (CID 4935632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).