(3R)-3-amino-N-(4-nitrophenyl)pyrrolidine-1-carbothioamide

C11H14N4O2S — CID 162511170

IUPAC(3R)-3-amino-N-(4-nitrophenyl)pyrrolidine-1-carbothioamide
SMILESN[C@@H]1CCN(C(=S)Nc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C11H14N4O2S/c12-8-5-6-14(7-8)11(18)13-9-1-3-10(4-2-9)15(16)17/h1-4,8H,5-7,12H2,(H,13,18)/t8-/m1/s1
InChIKeyNPYZJLIXVZBDOA-MRVPVSSYSA-N
MW266.33 g/mol
LogP1.32
Rot. Bonds2

About (3R)-3-amino-N-(4-nitrophenyl)pyrrolidine-1-carbothioamide

(3R)-3-amino-N-(4-nitrophenyl)pyrrolidine-1-carbothioamide (PubChem CID 162511170) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is (3R)-3-amino-N-(4-nitrophenyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name(3R)-3-amino-N-(4-nitrophenyl)pyrrolidine-1-carbothioamide
PubChem CID162511170
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name(3R)-3-amino-N-(4-nitrophenyl)pyrrolidine-1-carbothioamide
SMILESN[C@@H]1CCN(C(=S)Nc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C11H14N4O2S/c12-8-5-6-14(7-8)11(18)13-9-1-3-10(4-2-9)15(16)17/h1-4,8H,5-7,12H2,(H,13,18)/t8-/m1/s1
InChIKeyNPYZJLIXVZBDOA-MRVPVSSYSA-N
XLogP1.32
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

4-methyl-N-(4-nitrophenyl)piperidine-1-carbothioamide
CID 8614417
(3R)-1-[(4-nitrophenyl)carbamothioyl]piperidine-3-carboxamide
CID 8628913
N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide
CID 3463932
3-methylsulfonyl-N-(4-nitrophenyl)piperazine-1-carbothioamide
CID 175020692
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one;hydrochloride
CID 119412131
4-(hydroxymethyl)-N-(4-nitrophenyl)piperidine-1-carboxamide
CID 60958056
4-(4-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide
CID 17299706
4-amino-N-(4-nitrophenyl)cyclohexane-1-carboxamide
CID 60848648
(4-aminopiperidin-1-yl)-(4-nitrophenyl)methanone
CID 25219406
N-[1-[(4-nitrophenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide
CID 43076661
1-acetyl-N-(4-nitrophenyl)piperidine-4-carboxamide
CID 108792167
(4aR,8aR)-N-(2-chloro-5-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724726

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-(4-nitrophenyl)pyrrolidine-1-carbothioamide?
The IUPAC name of (3R)-3-amino-N-(4-nitrophenyl)pyrrolidine-1-carbothioamide (CID 162511170) is (3R)-3-amino-N-(4-nitrophenyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for (3R)-3-amino-N-(4-nitrophenyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for (3R)-3-amino-N-(4-nitrophenyl)pyrrolidine-1-carbothioamide is N[C@@H]1CCN(C(=S)Nc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (3R)-3-amino-N-(4-nitrophenyl)pyrrolidine-1-carbothioamide?
The InChIKey is NPYZJLIXVZBDOA-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c12-8-5-6-14(7-8)11(18)13-9-1-3-10(4-2-9)15(16)17/h1-4,8H,5-7,12H2,(H,13,18)/t8-/m1/s1.
What are the key properties of (3R)-3-amino-N-(4-nitrophenyl)pyrrolidine-1-carbothioamide?
(3R)-3-amino-N-(4-nitrophenyl)pyrrolidine-1-carbothioamide has a molecular weight of 266.33 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-(4-nitrophenyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 162511170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).