2-nitro-N-[2-(thiomorpholin-4-ylmethyl)phenyl]cyclopropane-1-carboxamide

C15H19N3O3S — CID 49004301

IUPAC2-nitro-N-[2-(thiomorpholin-4-ylmethyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccccc1CN1CCSCC1)C1CC1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O3S/c19-15(12-9-14(12)18(20)21)16-13-4-2-1-3-11(13)10-17-5-7-22-8-6-17/h1-4,12,14H,5-10H2,(H,16,19)
InChIKeyBBYFDUVVQYOHIN-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.84
Rot. Bonds5

About 2-nitro-N-[2-(thiomorpholin-4-ylmethyl)phenyl]cyclopropane-1-carboxamide

2-nitro-N-[2-(thiomorpholin-4-ylmethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 49004301) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-nitro-N-[2-(thiomorpholin-4-ylmethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-nitro-N-[2-(thiomorpholin-4-ylmethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID49004301
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name2-nitro-N-[2-(thiomorpholin-4-ylmethyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccccc1CN1CCSCC1)C1CC1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O3S/c19-15(12-9-14(12)18(20)21)16-13-4-2-1-3-11(13)10-17-5-7-22-8-6-17/h1-4,12,14H,5-10H2,(H,16,19)
InChIKeyBBYFDUVVQYOHIN-UHFFFAOYSA-N
XLogP1.84
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-nitrophenyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 49004967
2-(4-nitrophenyl)sulfanyl-N-[2-(thiomorpholin-4-ylmethyl)phenyl]propanamide
CID 47086703
2-bromo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]benzamide
CID 49005061
4-(4-nitroanilino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide
CID 49057838
4-amino-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide;dihydrochloride
CID 119869740
2-(4-sulfamoylphenyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]acetamide
CID 56539073
(1R,7S)-7-methyl-1-oxo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]-1,4-thiazepane-4-carboxamide
CID 124741952
2-(4-fluorophenyl)sulfanyl-N-[2-(thiomorpholin-4-ylmethyl)phenyl]acetamide
CID 49004814
4-(methylamino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide;dihydrochloride
CID 119869698
trans-(1R,2R)-2-(2-fluorophenyl)-N-[2-(pyrrolidin-1-ylmethyl)phenyl]cyclopropane-1-carboxamide
CID 97014213
1-[(1-methylpyrazol-4-yl)methyl]-3-[2-(thiomorpholin-4-ylmethyl)phenyl]urea
CID 49119029
1-[(2-chlorophenyl)methyl]-1-methyl-3-[2-(thiomorpholin-4-ylmethyl)phenyl]urea
CID 49119365

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[2-(thiomorpholin-4-ylmethyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 2-nitro-N-[2-(thiomorpholin-4-ylmethyl)phenyl]cyclopropane-1-carboxamide (CID 49004301) is 2-nitro-N-[2-(thiomorpholin-4-ylmethyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-nitro-N-[2-(thiomorpholin-4-ylmethyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2-nitro-N-[2-(thiomorpholin-4-ylmethyl)phenyl]cyclopropane-1-carboxamide is O=C(Nc1ccccc1CN1CCSCC1)C1CC1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-[2-(thiomorpholin-4-ylmethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is BBYFDUVVQYOHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c19-15(12-9-14(12)18(20)21)16-13-4-2-1-3-11(13)10-17-5-7-22-8-6-17/h1-4,12,14H,5-10H2,(H,16,19).
What are the key properties of 2-nitro-N-[2-(thiomorpholin-4-ylmethyl)phenyl]cyclopropane-1-carboxamide?
2-nitro-N-[2-(thiomorpholin-4-ylmethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 321.40 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[2-(thiomorpholin-4-ylmethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 49004301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).