(2S)-N-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbothioamide

C17H22N2O2S — CID 9215132

IUPAC(2S)-N-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbothioamide
SMILESS=C(NC1CC1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H22N2O2S/c22-17(18-13-5-6-13)19-8-1-3-14(19)12-4-7-15-16(11-12)21-10-2-9-20-15/h4,7,11,13-14H,1-3,5-6,8-10H2,(H,18,22)/t14-/m0/s1
InChIKeySPEXZSIGFIXMFT-AWEZNQCLSA-N
MW318.44 g/mol
LogP3.02
Rot. Bonds2

About (2S)-N-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbothioamide

(2S)-N-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbothioamide (PubChem CID 9215132) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is (2S)-N-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name(2S)-N-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbothioamide
PubChem CID9215132
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name(2S)-N-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbothioamide
SMILESS=C(NC1CC1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H22N2O2S/c22-17(18-13-5-6-13)19-8-1-3-14(19)12-4-7-15-16(11-12)21-10-2-9-20-15/h4,7,11,13-14H,1-3,5-6,8-10H2,(H,18,22)/t14-/m0/s1
InChIKeySPEXZSIGFIXMFT-AWEZNQCLSA-N
XLogP3.02
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.02
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

(2R)-N-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
CID 8726871
[2-(cyclopropylamino)-2-oxoethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylazanium
CID 9053770
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide
CID 11937798
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-nitrophenyl)pyrrolidine-1-carbothioamide
CID 9215152
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide
CID 8726950
(2R)-N-(4-acetylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
CID 92511964
N-(4-acetylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
CID 71903132
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
(3,4-difluorophenyl)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
CID 25472534
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863
2-(4-chlorophenyl)sulfanyl-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 26009343
2-[[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N-methylacetamide
CID 8772574

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbothioamide?
The IUPAC name of (2S)-N-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbothioamide (CID 9215132) is (2S)-N-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for (2S)-N-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbothioamide?
The canonical SMILES for (2S)-N-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbothioamide is S=C(NC1CC1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2.
What is the InChIKey of (2S)-N-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbothioamide?
The InChIKey is SPEXZSIGFIXMFT-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N2O2S/c22-17(18-13-5-6-13)19-8-1-3-14(19)12-4-7-15-16(11-12)21-10-2-9-20-15/h4,7,11,13-14H,1-3,5-6,8-10H2,(H,18,22)/t14-/m0/s1.
What are the key properties of (2S)-N-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbothioamide?
(2S)-N-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbothioamide has a molecular weight of 318.44 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 9215132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).