3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methylpropyl)pyrrolidine-1-carbothioamide

C16H26N2S — CID 142310400

IUPAC3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methylpropyl)pyrrolidine-1-carbothioamide
SMILESC=C/C=C\C(=C/C)C1CCN(C(=S)NCC(C)C)C1
InChIInChI=1S/C16H26N2S/c1-5-7-8-14(6-2)15-9-10-18(12-15)16(19)17-11-13(3)4/h5-8,13,15H,1,9-12H2,2-4H3,(H,17,19)/b8-7-,14-6+
InChIKeyPFLQYEPFNOWUCD-FBOINPIASA-N
MW278.47 g/mol
LogP3.53
Rot. Bonds5

About 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methylpropyl)pyrrolidine-1-carbothioamide

3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methylpropyl)pyrrolidine-1-carbothioamide (PubChem CID 142310400) has the molecular formula C16H26N2S and a molecular weight of 278.47 g/mol. Its IUPAC name is 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methylpropyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methylpropyl)pyrrolidine-1-carbothioamide
PubChem CID142310400
Molecular FormulaC16H26N2S
Molecular Weight278.47 g/mol
Exact Mass278.18
IUPAC Name3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methylpropyl)pyrrolidine-1-carbothioamide
SMILESC=C/C=C\C(=C/C)C1CCN(C(=S)NCC(C)C)C1
InChIInChI=1S/C16H26N2S/c1-5-7-8-14(6-2)15-9-10-18(12-15)16(19)17-11-13(3)4/h5-8,13,15H,1,9-12H2,2-4H3,(H,17,19)/b8-7-,14-6+
InChIKeyPFLQYEPFNOWUCD-FBOINPIASA-N
XLogP3.53
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-3-(2-methyl-4-methylidenehept-5-enyl)thiourea
CID 90889667
3-(4-methylcyclohexa-1,5-dien-1-yl)-N-propan-2-ylpyrrolidine-1-carbothioamide
CID 142310396
N-cyclopropyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrolidine-1-carbothioamide
CID 142310398
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-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbothioamide
CID 108492077
1-[3-(butylamino)propyl]-3-[2-[(1S)-6-methylcyclohexa-2,4-dien-1-yl]-3-methylidenepent-4-enyl]thiourea
CID 144141185

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methylpropyl)pyrrolidine-1-carbothioamide?
The IUPAC name of 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methylpropyl)pyrrolidine-1-carbothioamide (CID 142310400) is 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methylpropyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methylpropyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methylpropyl)pyrrolidine-1-carbothioamide is C=C/C=C\C(=C/C)C1CCN(C(=S)NCC(C)C)C1.
What is the InChIKey of 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methylpropyl)pyrrolidine-1-carbothioamide?
The InChIKey is PFLQYEPFNOWUCD-FBOINPIASA-N. The full InChI is InChI=1S/C16H26N2S/c1-5-7-8-14(6-2)15-9-10-18(12-15)16(19)17-11-13(3)4/h5-8,13,15H,1,9-12H2,2-4H3,(H,17,19)/b8-7-,14-6+.
What are the key properties of 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methylpropyl)pyrrolidine-1-carbothioamide?
3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methylpropyl)pyrrolidine-1-carbothioamide has a molecular weight of 278.47 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methylpropyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 142310400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).