[3-(4-nitrophenyl)-1-(3-sulfanylpyrrolidin-1-yl)propylidene]carbamic acid

C14H17N3O4S — CID 53395279

IUPAC[3-(4-nitrophenyl)-1-(3-sulfanylpyrrolidin-1-yl)propylidene]carbamic acid
SMILESO=C(O)N=C(CCc1ccc([N+](=O)[O-])cc1)N1CCC(S)C1
InChIInChI=1S/C14H17N3O4S/c18-14(19)15-13(16-8-7-12(22)9-16)6-3-10-1-4-11(5-2-10)17(20)21/h1-2,4-5,12,22H,3,6-9H2,(H,18,19)
InChIKeyFXBWZCNLNFGWLR-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.61
Rot. Bonds4

About [3-(4-nitrophenyl)-1-(3-sulfanylpyrrolidin-1-yl)propylidene]carbamic acid

[3-(4-nitrophenyl)-1-(3-sulfanylpyrrolidin-1-yl)propylidene]carbamic acid (PubChem CID 53395279) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is [3-(4-nitrophenyl)-1-(3-sulfanylpyrrolidin-1-yl)propylidene]carbamic acid.

Molecular Properties

Compound Name[3-(4-nitrophenyl)-1-(3-sulfanylpyrrolidin-1-yl)propylidene]carbamic acid
PubChem CID53395279
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name[3-(4-nitrophenyl)-1-(3-sulfanylpyrrolidin-1-yl)propylidene]carbamic acid
SMILESO=C(O)N=C(CCc1ccc([N+](=O)[O-])cc1)N1CCC(S)C1
InChIInChI=1S/C14H17N3O4S/c18-14(19)15-13(16-8-7-12(22)9-16)6-3-10-1-4-11(5-2-10)17(20)21/h1-2,4-5,12,22H,3,6-9H2,(H,18,19)
InChIKeyFXBWZCNLNFGWLR-UHFFFAOYSA-N
XLogP2.61
TPSA96.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl N-[1-(3-sulfanylpyrrolidin-1-yl)ethylidene]carbamate
CID 53400892
[1-amino-3-(4-nitrophenyl)propylidene]carbamic acid
CID 57357003
1-(azetidin-1-yl)-3-(4-nitrophenyl)propan-1-one
CID 69030579
[(E)-[amino-(3-sulfanylpyrrolidin-1-yl)methylidene]amino] 4-nitrobenzoate
CID 88693105
3-(4-nitrophenyl)propanoate
CID 6923582
1-[4-(4-nitrophenyl)butylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122003141
1-(3-hydroxypyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone
CID 62916916
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
CID 10983428
N-[1-[(4-nitrophenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide
CID 43076661
[1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine;hydrochloride
CID 119926955
tert-butyl 3-[(4-nitrophenyl)methoxy]pyrrolidine-1-carboxylate
CID 67240772
4-methyl-1-[2-(4-nitrophenyl)ethyl]piperidine-2-carboxylic acid
CID 114426826

Frequently Asked Questions

What is the IUPAC name of [3-(4-nitrophenyl)-1-(3-sulfanylpyrrolidin-1-yl)propylidene]carbamic acid?
The IUPAC name of [3-(4-nitrophenyl)-1-(3-sulfanylpyrrolidin-1-yl)propylidene]carbamic acid (CID 53395279) is [3-(4-nitrophenyl)-1-(3-sulfanylpyrrolidin-1-yl)propylidene]carbamic acid.
What is the SMILES notation for [3-(4-nitrophenyl)-1-(3-sulfanylpyrrolidin-1-yl)propylidene]carbamic acid?
The canonical SMILES for [3-(4-nitrophenyl)-1-(3-sulfanylpyrrolidin-1-yl)propylidene]carbamic acid is O=C(O)N=C(CCc1ccc([N+](=O)[O-])cc1)N1CCC(S)C1.
What is the InChIKey of [3-(4-nitrophenyl)-1-(3-sulfanylpyrrolidin-1-yl)propylidene]carbamic acid?
The InChIKey is FXBWZCNLNFGWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c18-14(19)15-13(16-8-7-12(22)9-16)6-3-10-1-4-11(5-2-10)17(20)21/h1-2,4-5,12,22H,3,6-9H2,(H,18,19).
What are the key properties of [3-(4-nitrophenyl)-1-(3-sulfanylpyrrolidin-1-yl)propylidene]carbamic acid?
[3-(4-nitrophenyl)-1-(3-sulfanylpyrrolidin-1-yl)propylidene]carbamic acid has a molecular weight of 323.37 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-nitrophenyl)-1-(3-sulfanylpyrrolidin-1-yl)propylidene]carbamic acid is sourced from PubChem (CID 53395279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).