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

C19H19ClN4O5S — CID 1139315

IUPACN-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19ClN4O5S/c1-28-17-5-2-12(10-16(17)24(26)27)18(25)22-19(30)21-13-3-4-15(14(20)11-13)23-6-8-29-9-7-23/h2-5,10-11H,6-9H2,1H3,(H2,21,22,25,30)
InChIKeyFVKCKWDAELEESZ-UHFFFAOYSA-N
MW450.90 g/mol
LogP3.22
Rot. Bonds5

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

N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide (PubChem CID 1139315) has the molecular formula C19H19ClN4O5S and a molecular weight of 450.90 g/mol. Its IUPAC name is N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
PubChem CID1139315
Molecular FormulaC19H19ClN4O5S
Molecular Weight450.90 g/mol
Exact Mass450.08
IUPAC NameN-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19ClN4O5S/c1-28-17-5-2-12(10-16(17)24(26)27)18(25)22-19(30)21-13-3-4-15(14(20)11-13)23-6-8-29-9-7-23/h2-5,10-11H,6-9H2,1H3,(H2,21,22,25,30)
InChIKeyFVKCKWDAELEESZ-UHFFFAOYSA-N
XLogP3.22
TPSA105.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.90
LogP ≤ 53.22
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-methoxy-3-nitrobenzamide?
The IUPAC name of N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide (CID 1139315) is N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide is COc1ccc(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-methoxy-3-nitrobenzamide?
The InChIKey is FVKCKWDAELEESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O5S/c1-28-17-5-2-12(10-16(17)24(26)27)18(25)22-19(30)21-13-3-4-15(14(20)11-13)23-6-8-29-9-7-23/h2-5,10-11H,6-9H2,1H3,(H2,21,22,25,30).
What are the key properties of N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide?
N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 450.90 g/mol, XLogP of 3.22, 5 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-methoxy-3-nitrobenzamide is sourced from PubChem (CID 1139315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).