N-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide

C15H18N8O4S — CID 17334703

IUPACN-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCCn1nnc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)n1
InChIInChI=1S/C15H18N8O4S/c1-2-22-19-14(18-20-22)17-15(28)16-13(24)11-9-10(23(25)26)3-4-12(11)21-5-7-27-8-6-21/h3-4,9H,2,5-8H2,1H3,(H2,16,17,19,24,28)
InChIKeyPBLCJEUCUTZEKR-UHFFFAOYSA-N
MW406.43 g/mol
LogP0.56
Rot. Bonds5

About N-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide

N-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 17334703) has the molecular formula C15H18N8O4S and a molecular weight of 406.43 g/mol. Its IUPAC name is N-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID17334703
Molecular FormulaC15H18N8O4S
Molecular Weight406.43 g/mol
Exact Mass406.12
IUPAC NameN-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCCn1nnc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)n1
InChIInChI=1S/C15H18N8O4S/c1-2-22-19-14(18-20-22)17-15(28)16-13(24)11-9-10(23(25)26)3-4-12(11)21-5-7-27-8-6-21/h3-4,9H,2,5-8H2,1H3,(H2,16,17,19,24,28)
InChIKeyPBLCJEUCUTZEKR-UHFFFAOYSA-N
XLogP0.56
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

2-morpholin-4-yl-5-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 22778849
N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23097995
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-methyl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 28688347
2-morpholin-4-yl-5-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 23096049
(E)-3-(4-morpholin-4-yl-3-nitrophenyl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide
CID 17334742
N-[(2-methylquinolin-8-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 17098781
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 22780956
N-(5-methyl-1,2-oxazol-3-yl)-2-morpholin-4-yl-5-nitrobenzamide
CID 5298951
N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 21168545
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide
CID 5298949

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide (CID 17334703) is N-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide is CCn1nnc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)n1.
What is the InChIKey of N-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is PBLCJEUCUTZEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N8O4S/c1-2-22-19-14(18-20-22)17-15(28)16-13(24)11-9-10(23(25)26)3-4-12(11)21-5-7-27-8-6-21/h3-4,9H,2,5-8H2,1H3,(H2,16,17,19,24,28).
What are the key properties of N-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?
N-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 406.43 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 17334703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).