(2R)-2-(1,3-benzothiazol-2-yl)-N-benzylpyrrolidine-1-carbothioamide

C19H19N3S2 — CID 8770961

IUPAC(2R)-2-(1,3-benzothiazol-2-yl)-N-benzylpyrrolidine-1-carbothioamide
SMILESS=C(NCc1ccccc1)N1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C19H19N3S2/c23-19(20-13-14-7-2-1-3-8-14)22-12-6-10-16(22)18-21-15-9-4-5-11-17(15)24-18/h1-5,7-9,11,16H,6,10,12-13H2,(H,20,23)/t16-/m1/s1
InChIKeyBNPZXULNOMMLCR-MRXNPFEDSA-N
MW353.52 g/mol
LogP4.51
Rot. Bonds3

About (2R)-2-(1,3-benzothiazol-2-yl)-N-benzylpyrrolidine-1-carbothioamide

(2R)-2-(1,3-benzothiazol-2-yl)-N-benzylpyrrolidine-1-carbothioamide (PubChem CID 8770961) has the molecular formula C19H19N3S2 and a molecular weight of 353.52 g/mol. Its IUPAC name is (2R)-2-(1,3-benzothiazol-2-yl)-N-benzylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name(2R)-2-(1,3-benzothiazol-2-yl)-N-benzylpyrrolidine-1-carbothioamide
PubChem CID8770961
Molecular FormulaC19H19N3S2
Molecular Weight353.52 g/mol
Exact Mass353.10
IUPAC Name(2R)-2-(1,3-benzothiazol-2-yl)-N-benzylpyrrolidine-1-carbothioamide
SMILESS=C(NCc1ccccc1)N1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C19H19N3S2/c23-19(20-13-14-7-2-1-3-8-14)22-12-6-10-16(22)18-21-15-9-4-5-11-17(15)24-18/h1-5,7-9,11,16H,6,10,12-13H2,(H,20,23)/t16-/m1/s1
InChIKeyBNPZXULNOMMLCR-MRXNPFEDSA-N
XLogP4.51
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.52
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carbothioamide
CID 94744822
2-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide
CID 53497837
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-benzylacetamide
CID 9033359
(2R)-2-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carbothioamide
CID 8563031
(2S)-2-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)pyrrolidine-1-carbothioamide
CID 8681588
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzylacetamide
CID 9134923
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
(2S)-2-(1,3-benzothiazol-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-1-carboxamide
CID 97196866
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
methyl 6-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]amino]hexanoate
CID 8563060
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzylacetamide
CID 9388960
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzothiazol-2-yl)-N-benzylpyrrolidine-1-carbothioamide?
The IUPAC name of (2R)-2-(1,3-benzothiazol-2-yl)-N-benzylpyrrolidine-1-carbothioamide (CID 8770961) is (2R)-2-(1,3-benzothiazol-2-yl)-N-benzylpyrrolidine-1-carbothioamide.
What is the SMILES notation for (2R)-2-(1,3-benzothiazol-2-yl)-N-benzylpyrrolidine-1-carbothioamide?
The canonical SMILES for (2R)-2-(1,3-benzothiazol-2-yl)-N-benzylpyrrolidine-1-carbothioamide is S=C(NCc1ccccc1)N1CCC[C@@H]1c1nc2ccccc2s1.
What is the InChIKey of (2R)-2-(1,3-benzothiazol-2-yl)-N-benzylpyrrolidine-1-carbothioamide?
The InChIKey is BNPZXULNOMMLCR-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H19N3S2/c23-19(20-13-14-7-2-1-3-8-14)22-12-6-10-16(22)18-21-15-9-4-5-11-17(15)24-18/h1-5,7-9,11,16H,6,10,12-13H2,(H,20,23)/t16-/m1/s1.
What are the key properties of (2R)-2-(1,3-benzothiazol-2-yl)-N-benzylpyrrolidine-1-carbothioamide?
(2R)-2-(1,3-benzothiazol-2-yl)-N-benzylpyrrolidine-1-carbothioamide has a molecular weight of 353.52 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzothiazol-2-yl)-N-benzylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 8770961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).