3-(4-methylcyclohexa-1,5-dien-1-yl)-N-propan-2-ylpyrrolidine-1-carbothioamide

C15H24N2S — CID 142310396

IUPAC3-(4-methylcyclohexa-1,5-dien-1-yl)-N-propan-2-ylpyrrolidine-1-carbothioamide
SMILESCC1C=CC(C2CCN(C(=S)NC(C)C)C2)=CC1
InChIInChI=1S/C15H24N2S/c1-11(2)16-15(18)17-9-8-14(10-17)13-6-4-12(3)5-7-13/h4,6-7,11-12,14H,5,8-10H2,1-3H3,(H,16,18)
InChIKeyBNQAYRFAFIMECD-UHFFFAOYSA-N
MW264.44 g/mol
LogP3.11
Rot. Bonds2

About 3-(4-methylcyclohexa-1,5-dien-1-yl)-N-propan-2-ylpyrrolidine-1-carbothioamide

3-(4-methylcyclohexa-1,5-dien-1-yl)-N-propan-2-ylpyrrolidine-1-carbothioamide (PubChem CID 142310396) has the molecular formula C15H24N2S and a molecular weight of 264.44 g/mol. Its IUPAC name is 3-(4-methylcyclohexa-1,5-dien-1-yl)-N-propan-2-ylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name3-(4-methylcyclohexa-1,5-dien-1-yl)-N-propan-2-ylpyrrolidine-1-carbothioamide
PubChem CID142310396
Molecular FormulaC15H24N2S
Molecular Weight264.44 g/mol
Exact Mass264.17
IUPAC Name3-(4-methylcyclohexa-1,5-dien-1-yl)-N-propan-2-ylpyrrolidine-1-carbothioamide
SMILESCC1C=CC(C2CCN(C(=S)NC(C)C)C2)=CC1
InChIInChI=1S/C15H24N2S/c1-11(2)16-15(18)17-9-8-14(10-17)13-6-4-12(3)5-7-13/h4,6-7,11-12,14H,5,8-10H2,1-3H3,(H,16,18)
InChIKeyBNQAYRFAFIMECD-UHFFFAOYSA-N
XLogP3.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-methylpropyl)-1,3,3a,7a-tetrahydroisoindole-2-carbothioamide
CID 89093967
N-cyclopropyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrolidine-1-carbothioamide
CID 142310398
3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methylpropyl)pyrrolidine-1-carbothioamide
CID 142310400
3-cyclohexa-2,4-dien-1-yl-N-cyclohexylpyrrolidine-1-carbothioamide
CID 142310409
(3R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidine-1-carbothioamide
CID 166946260
N-ethyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbothioamide
CID 108491237
N-cyclohexyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbothioamide
CID 108491756
N-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbothioamide
CID 108492077

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylcyclohexa-1,5-dien-1-yl)-N-propan-2-ylpyrrolidine-1-carbothioamide?
The IUPAC name of 3-(4-methylcyclohexa-1,5-dien-1-yl)-N-propan-2-ylpyrrolidine-1-carbothioamide (CID 142310396) is 3-(4-methylcyclohexa-1,5-dien-1-yl)-N-propan-2-ylpyrrolidine-1-carbothioamide.
What is the SMILES notation for 3-(4-methylcyclohexa-1,5-dien-1-yl)-N-propan-2-ylpyrrolidine-1-carbothioamide?
The canonical SMILES for 3-(4-methylcyclohexa-1,5-dien-1-yl)-N-propan-2-ylpyrrolidine-1-carbothioamide is CC1C=CC(C2CCN(C(=S)NC(C)C)C2)=CC1.
What is the InChIKey of 3-(4-methylcyclohexa-1,5-dien-1-yl)-N-propan-2-ylpyrrolidine-1-carbothioamide?
The InChIKey is BNQAYRFAFIMECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S/c1-11(2)16-15(18)17-9-8-14(10-17)13-6-4-12(3)5-7-13/h4,6-7,11-12,14H,5,8-10H2,1-3H3,(H,16,18).
What are the key properties of 3-(4-methylcyclohexa-1,5-dien-1-yl)-N-propan-2-ylpyrrolidine-1-carbothioamide?
3-(4-methylcyclohexa-1,5-dien-1-yl)-N-propan-2-ylpyrrolidine-1-carbothioamide has a molecular weight of 264.44 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylcyclohexa-1,5-dien-1-yl)-N-propan-2-ylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 142310396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).