(2R)-N-cyclopropyl-2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide

C16H22N2OS — CID 97000744

IUPAC(2R)-N-cyclopropyl-2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide
SMILESCOc1cccc(C[C@H]2CCCN2C(=S)NC2CC2)c1
InChIInChI=1S/C16H22N2OS/c1-19-15-6-2-4-12(11-15)10-14-5-3-9-18(14)16(20)17-13-7-8-13/h2,4,6,11,13-14H,3,5,7-10H2,1H3,(H,17,20)/t14-/m1/s1
InChIKeyBAWYDMRNRUOKEE-CQSZACIVSA-N
MW290.43 g/mol
LogP2.74
Rot. Bonds4

About (2R)-N-cyclopropyl-2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide

(2R)-N-cyclopropyl-2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide (PubChem CID 97000744) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is (2R)-N-cyclopropyl-2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name(2R)-N-cyclopropyl-2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide
PubChem CID97000744
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name(2R)-N-cyclopropyl-2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide
SMILESCOc1cccc(C[C@H]2CCCN2C(=S)NC2CC2)c1
InChIInChI=1S/C16H22N2OS/c1-19-15-6-2-4-12(11-15)10-14-5-3-9-18(14)16(20)17-13-7-8-13/h2,4,6,11,13-14H,3,5,7-10H2,1H3,(H,17,20)/t14-/m1/s1
InChIKeyBAWYDMRNRUOKEE-CQSZACIVSA-N
XLogP2.74
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-acetamido-5-[2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]phenyl]acetamide
CID 55955262
(2R)-N-(3-acetylphenyl)-2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 96998424
2-[2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-1H-pyridin-4-one
CID 136562658
(4,5-dibromothiophen-2-yl)-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 55897514
(2S)-N-cyclopropyl-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide
CID 9283512
4-tert-butyl-N-[2-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 55955388
4-[2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
CID 55898300
[(2R)-2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
CID 97313584
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 66262478
N-[2-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-4-phenylbenzamide
CID 55956031
N-[3-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide
CID 55898161
[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 55956927

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopropyl-2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide?
The IUPAC name of (2R)-N-cyclopropyl-2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide (CID 97000744) is (2R)-N-cyclopropyl-2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide.
What is the SMILES notation for (2R)-N-cyclopropyl-2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide?
The canonical SMILES for (2R)-N-cyclopropyl-2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide is COc1cccc(C[C@H]2CCCN2C(=S)NC2CC2)c1.
What is the InChIKey of (2R)-N-cyclopropyl-2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide?
The InChIKey is BAWYDMRNRUOKEE-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-19-15-6-2-4-12(11-15)10-14-5-3-9-18(14)16(20)17-13-7-8-13/h2,4,6,11,13-14H,3,5,7-10H2,1H3,(H,17,20)/t14-/m1/s1.
What are the key properties of (2R)-N-cyclopropyl-2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide?
(2R)-N-cyclopropyl-2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide has a molecular weight of 290.43 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopropyl-2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide is sourced from PubChem (CID 97000744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).