N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide

C22H21N3O4S — CID 1423695

IUPACN-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESCC[C@H](C)c1ccccc1NC(=S)NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C22H21N3O4S/c1-3-14(2)17-9-4-5-10-18(17)23-22(30)24-21(26)20-12-11-19(29-20)15-7-6-8-16(13-15)25(27)28/h4-14H,3H2,1-2H3,(H2,23,24,26,30)/t14-/m0/s1
InChIKeyYIYBXHYKRLQSTF-AWEZNQCLSA-N
MW423.49 g/mol
LogP5.50
Rot. Bonds6

About N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide

N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 1423695) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
PubChem CID1423695
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC NameN-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESCC[C@H](C)c1ccccc1NC(=S)NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C22H21N3O4S/c1-3-14(2)17-9-4-5-10-18(17)23-22(30)24-21(26)20-12-11-19(29-20)15-7-6-8-16(13-15)25(27)28/h4-14H,3H2,1-2H3,(H2,23,24,26,30)/t14-/m0/s1
InChIKeyYIYBXHYKRLQSTF-AWEZNQCLSA-N
XLogP5.50
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.49
LogP ≤ 55.50
H-Bond Donors ≤ 52
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'}

Analyze N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-butan-2-ylphenyl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 3850083
5-(3-nitrophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 4034082
5-(3-nitrophenyl)-N-[(4-propan-2-ylphenyl)carbamothioyl]furan-2-carboxamide
CID 5028502
5-(3-nitrophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide
CID 17115620
N-[(3-acetylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3540948
N-[(2-fluoro-4-iodophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 17115383
N-[(2-butan-2-ylphenyl)carbamothioyl]-2-nitrobenzamide
CID 2940125
dimethyl 5-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzene-1,3-dicarboxylate
CID 3530867
N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3854248
N-[(4-methyl-2-pyridinyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5029064
N-[(3-chloro-4-methylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5174614
N-(2-iodophenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 1289805

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (CID 1423695) is N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is CC[C@H](C)c1ccccc1NC(=S)NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The InChIKey is YIYBXHYKRLQSTF-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-3-14(2)17-9-4-5-10-18(17)23-22(30)24-21(26)20-12-11-19(29-20)15-7-6-8-16(13-15)25(27)28/h4-14H,3H2,1-2H3,(H2,23,24,26,30)/t14-/m0/s1.
What are the key properties of N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide has a molecular weight of 423.49 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 1423695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).