N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide

C20H21IN4O4S — CID 17336133

IUPACN-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCc1cc(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc(C)c1I
InChIInChI=1S/C20H21IN4O4S/c1-12-9-15(10-13(2)18(12)21)22-20(30)23-19(26)14-3-4-16(17(11-14)25(27)28)24-5-7-29-8-6-24/h3-4,9-11H,5-8H2,1-2H3,(H2,22,23,26,30)
InChIKeyHQVKCZUWECNRNA-UHFFFAOYSA-N
MW540.38 g/mol
LogP3.78
Rot. Bonds4

About N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide

N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 17336133) has the molecular formula C20H21IN4O4S and a molecular weight of 540.38 g/mol. Its IUPAC name is N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
PubChem CID17336133
Molecular FormulaC20H21IN4O4S
Molecular Weight540.38 g/mol
Exact Mass540.03
IUPAC NameN-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCc1cc(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc(C)c1I
InChIInChI=1S/C20H21IN4O4S/c1-12-9-15(10-13(2)18(12)21)22-20(30)23-19(26)14-3-4-16(17(11-14)25(27)28)24-5-7-29-8-6-24/h3-4,9-11H,5-8H2,1-2H3,(H2,22,23,26,30)
InChIKeyHQVKCZUWECNRNA-UHFFFAOYSA-N
XLogP3.78
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.38
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127219
4-morpholin-4-yl-3-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 22778841
4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 22779209
4-methyl-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 17103497
N-[(3-acetylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 22778793
N-[(4-bromo-2-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17113794
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 22776604
N-[(3,4-dimethylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 22775998
N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 54860042
4-chloro-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 28688200
4-ethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127221
4-morpholin-4-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17103487

Frequently Asked Questions

What is the IUPAC name of N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 17336133) is N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is Cc1cc(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc(C)c1I.
What is the InChIKey of N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is HQVKCZUWECNRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21IN4O4S/c1-12-9-15(10-13(2)18(12)21)22-20(30)23-19(26)14-3-4-16(17(11-14)25(27)28)24-5-7-29-8-6-24/h3-4,9-11H,5-8H2,1-2H3,(H2,22,23,26,30).
What are the key properties of N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?
N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 540.38 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 17336133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).