5-nitro-N-[(4-pentylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide

C21H21N3O4S — CID 21041750

IUPAC5-nitro-N-[(4-pentylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
SMILESCCCCCc1ccc(NC(=S)NC(=O)c2cc3cc([N+](=O)[O-])ccc3o2)cc1
InChIInChI=1S/C21H21N3O4S/c1-2-3-4-5-14-6-8-16(9-7-14)22-21(29)23-20(25)19-13-15-12-17(24(26)27)10-11-18(15)28-19/h6-13H,2-5H2,1H3,(H2,22,23,25,29)
InChIKeyMTOSWFOOKHEGTP-UHFFFAOYSA-N
MW411.48 g/mol
LogP5.20
Rot. Bonds7

About 5-nitro-N-[(4-pentylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide

5-nitro-N-[(4-pentylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide (PubChem CID 21041750) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 5-nitro-N-[(4-pentylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-[(4-pentylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
PubChem CID21041750
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name5-nitro-N-[(4-pentylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
SMILESCCCCCc1ccc(NC(=S)NC(=O)c2cc3cc([N+](=O)[O-])ccc3o2)cc1
InChIInChI=1S/C21H21N3O4S/c1-2-3-4-5-14-6-8-16(9-7-14)22-21(29)23-20(25)19-13-15-12-17(24(26)27)10-11-18(15)28-19/h6-13H,2-5H2,1H3,(H2,22,23,25,29)
InChIKeyMTOSWFOOKHEGTP-UHFFFAOYSA-N
XLogP5.20
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-nitro-1-benzofuran-2-carbohydrazide
CID 30772172
1-(4-butylphenyl)-3-[(2-chloro-5-nitrobenzoyl)amino]thiourea
CID 9160465
N-[(4-tetradecylphenyl)carbamothioyl]furan-2-carboxamide
CID 11732936
butyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate
CID 2292185
N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 21041861
5-chloro-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
CID 18876031
5-bromo-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
CID 19225383
N-[(4-pentylphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide
CID 21041859
N-[[4-(hydrazinecarbonyl)phenyl]carbamothioyl]-4-nitrobenzamide
CID 10043987
N-[[4-(diethylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016545
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 3718880
N-(4-butylphenyl)-3-nitrobenzenecarbothioamide
CID 3005910

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[(4-pentylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-nitro-N-[(4-pentylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide (CID 21041750) is 5-nitro-N-[(4-pentylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-nitro-N-[(4-pentylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-nitro-N-[(4-pentylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide is CCCCCc1ccc(NC(=S)NC(=O)c2cc3cc([N+](=O)[O-])ccc3o2)cc1.
What is the InChIKey of 5-nitro-N-[(4-pentylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide?
The InChIKey is MTOSWFOOKHEGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-2-3-4-5-14-6-8-16(9-7-14)22-21(29)23-20(25)19-13-15-12-17(24(26)27)10-11-18(15)28-19/h6-13H,2-5H2,1H3,(H2,22,23,25,29).
What are the key properties of 5-nitro-N-[(4-pentylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide?
5-nitro-N-[(4-pentylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[(4-pentylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21041750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).