N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide

C20H21ClN4O5S — CID 1338433

IUPACN-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21ClN4O5S/c1-2-30-18-6-3-13(11-17(18)25(27)28)19(26)23-20(31)22-14-4-5-16(15(21)12-14)24-7-9-29-10-8-24/h3-6,11-12H,2,7-10H2,1H3,(H2,22,23,26,31)
InChIKeyRJKVMNMRFUGXOC-UHFFFAOYSA-N
MW464.93 g/mol
LogP3.61
Rot. Bonds6

About N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide

N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide (PubChem CID 1338433) has the molecular formula C20H21ClN4O5S and a molecular weight of 464.93 g/mol. Its IUPAC name is N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
PubChem CID1338433
Molecular FormulaC20H21ClN4O5S
Molecular Weight464.93 g/mol
Exact Mass464.09
IUPAC NameN-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21ClN4O5S/c1-2-30-18-6-3-13(11-17(18)25(27)28)19(26)23-20(31)22-14-4-5-16(15(21)12-14)24-7-9-29-10-8-24/h3-6,11-12H,2,7-10H2,1H3,(H2,22,23,26,31)
InChIKeyRJKVMNMRFUGXOC-UHFFFAOYSA-N
XLogP3.61
TPSA105.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide?
The IUPAC name of N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide (CID 1338433) is N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide.
What is the SMILES notation for N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide?
The canonical SMILES for N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide is CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide?
The InChIKey is RJKVMNMRFUGXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O5S/c1-2-30-18-6-3-13(11-17(18)25(27)28)19(26)23-20(31)22-14-4-5-16(15(21)12-14)24-7-9-29-10-8-24/h3-6,11-12H,2,7-10H2,1H3,(H2,22,23,26,31).
What are the key properties of N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide?
N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide has a molecular weight of 464.93 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide is sourced from PubChem (CID 1338433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).