1-(2-ethylphenyl)-3-[[5-(4-nitrophenyl)furan-2-carbonyl]amino]thiourea

C20H18N4O4S — CID 18871728

IUPAC1-(2-ethylphenyl)-3-[[5-(4-nitrophenyl)furan-2-carbonyl]amino]thiourea
SMILESCCc1ccccc1NC(=S)NNC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C20H18N4O4S/c1-2-13-5-3-4-6-16(13)21-20(29)23-22-19(25)18-12-11-17(28-18)14-7-9-15(10-8-14)24(26)27/h3-12H,2H2,1H3,(H,22,25)(H2,21,23,29)
InChIKeyFOLBBLHSNUAPJW-UHFFFAOYSA-N
MW410.46 g/mol
LogP4.05
Rot. Bonds5

About 1-(2-ethylphenyl)-3-[[5-(4-nitrophenyl)furan-2-carbonyl]amino]thiourea

1-(2-ethylphenyl)-3-[[5-(4-nitrophenyl)furan-2-carbonyl]amino]thiourea (PubChem CID 18871728) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-3-[[5-(4-nitrophenyl)furan-2-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-(2-ethylphenyl)-3-[[5-(4-nitrophenyl)furan-2-carbonyl]amino]thiourea
PubChem CID18871728
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Name1-(2-ethylphenyl)-3-[[5-(4-nitrophenyl)furan-2-carbonyl]amino]thiourea
SMILESCCc1ccccc1NC(=S)NNC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C20H18N4O4S/c1-2-13-5-3-4-6-16(13)21-20(29)23-22-19(25)18-12-11-17(28-18)14-7-9-15(10-8-14)24(26)27/h3-12H,2H2,1H3,(H,22,25)(H2,21,23,29)
InChIKeyFOLBBLHSNUAPJW-UHFFFAOYSA-N
XLogP4.05
TPSA109.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

5-(4-nitrophenyl)-N-(2-phenoxyphenyl)furan-2-carboxamide
CID 9452991
5-(4-nitrophenyl)-N-[(3-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 3567710
N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 1423695
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)furan-2-carboxamide
CID 5262182
2-(4-nitrophenyl)-N-(2-propylphenyl)acetamide
CID 31868499
5-(3-nitrophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 4034082
1-(4-ethylphenyl)-3-[(4-nitrobenzoyl)amino]thiourea
CID 7988155
1-(2-ethylphenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 8000945
N-(3,3-diphenylpropyl)-5-(4-nitrophenyl)furan-2-carboxamide
CID 2480078
5-(4-nitrophenyl)furan-2-carbothioamide
CID 82118862
N-(3-benzamidophenyl)-5-(4-nitrophenyl)furan-2-carboxamide
CID 3127976
5-(4-nitrophenyl)-N-[4-[(E)-2-phenylethenyl]phenyl]furan-2-carboxamide
CID 6129980

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-3-[[5-(4-nitrophenyl)furan-2-carbonyl]amino]thiourea?
The IUPAC name of 1-(2-ethylphenyl)-3-[[5-(4-nitrophenyl)furan-2-carbonyl]amino]thiourea (CID 18871728) is 1-(2-ethylphenyl)-3-[[5-(4-nitrophenyl)furan-2-carbonyl]amino]thiourea.
What is the SMILES notation for 1-(2-ethylphenyl)-3-[[5-(4-nitrophenyl)furan-2-carbonyl]amino]thiourea?
The canonical SMILES for 1-(2-ethylphenyl)-3-[[5-(4-nitrophenyl)furan-2-carbonyl]amino]thiourea is CCc1ccccc1NC(=S)NNC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 1-(2-ethylphenyl)-3-[[5-(4-nitrophenyl)furan-2-carbonyl]amino]thiourea?
The InChIKey is FOLBBLHSNUAPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-2-13-5-3-4-6-16(13)21-20(29)23-22-19(25)18-12-11-17(28-18)14-7-9-15(10-8-14)24(26)27/h3-12H,2H2,1H3,(H,22,25)(H2,21,23,29).
What are the key properties of 1-(2-ethylphenyl)-3-[[5-(4-nitrophenyl)furan-2-carbonyl]amino]thiourea?
1-(2-ethylphenyl)-3-[[5-(4-nitrophenyl)furan-2-carbonyl]amino]thiourea has a molecular weight of 410.46 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-3-[[5-(4-nitrophenyl)furan-2-carbonyl]amino]thiourea is sourced from PubChem (CID 18871728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).