N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide

C20H21ClN4O6S — CID 23097995

IUPACN-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCOc1cc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(OC)cc1Cl
InChIInChI=1S/C20H21ClN4O6S/c1-29-17-11-15(18(30-2)10-14(17)21)22-20(32)23-19(26)13-9-12(25(27)28)3-4-16(13)24-5-7-31-8-6-24/h3-4,9-11H,5-8H2,1-2H3,(H2,22,23,26,32)
InChIKeyCOODOLULNUTNCX-UHFFFAOYSA-N
MW480.93 g/mol
LogP3.23
Rot. Bonds6

About N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide

N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 23097995) has the molecular formula C20H21ClN4O6S and a molecular weight of 480.93 g/mol. Its IUPAC name is N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID23097995
Molecular FormulaC20H21ClN4O6S
Molecular Weight480.93 g/mol
Exact Mass480.09
IUPAC NameN-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCOc1cc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(OC)cc1Cl
InChIInChI=1S/C20H21ClN4O6S/c1-29-17-11-15(18(30-2)10-14(17)21)22-20(32)23-19(26)13-9-12(25(27)28)3-4-16(13)24-5-7-31-8-6-24/h3-4,9-11H,5-8H2,1-2H3,(H2,22,23,26,32)
InChIKeyCOODOLULNUTNCX-UHFFFAOYSA-N
XLogP3.23
TPSA115.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.93
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23096101
methyl 4-morpholin-4-yl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoate
CID 17336538
2-morpholin-4-yl-5-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 22778849
2-methyl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 28688347
N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23101086
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 22780956
N-[[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 43913817
N-(4-chloro-2,5-dimethoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2979765
N-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 17334703
N-[(2-methylquinolin-8-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 17098781
2-morpholin-4-yl-5-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 23096049
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 29181213

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide (CID 23097995) is N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide is COc1cc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(OC)cc1Cl.
What is the InChIKey of N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is COODOLULNUTNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O6S/c1-29-17-11-15(18(30-2)10-14(17)21)22-20(32)23-19(26)13-9-12(25(27)28)3-4-16(13)24-5-7-31-8-6-24/h3-4,9-11H,5-8H2,1-2H3,(H2,22,23,26,32).
What are the key properties of N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?
N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 480.93 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 23097995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).