N-[2-(cyclohexen-1-yl)ethyl]-2-pent-4-ynoylpyrazolidine-1-carbothioamide

C17H25N3OS — CID 3707697

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-pent-4-ynoylpyrazolidine-1-carbothioamide
SMILESC#CCCC(=O)N1CCCN1C(=S)NCCC1=CCCCC1
InChIInChI=1S/C17H25N3OS/c1-2-3-10-16(21)19-13-7-14-20(19)17(22)18-12-11-15-8-5-4-6-9-15/h1,8H,3-7,9-14H2,(H,18,22)
InChIKeyYNBQFAXFWIPXFM-UHFFFAOYSA-N
MW319.47 g/mol
LogP2.61
Rot. Bonds5

About N-[2-(cyclohexen-1-yl)ethyl]-2-pent-4-ynoylpyrazolidine-1-carbothioamide

N-[2-(cyclohexen-1-yl)ethyl]-2-pent-4-ynoylpyrazolidine-1-carbothioamide (PubChem CID 3707697) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-pent-4-ynoylpyrazolidine-1-carbothioamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-pent-4-ynoylpyrazolidine-1-carbothioamide
PubChem CID3707697
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-pent-4-ynoylpyrazolidine-1-carbothioamide
SMILESC#CCCC(=O)N1CCCN1C(=S)NCCC1=CCCCC1
InChIInChI=1S/C17H25N3OS/c1-2-3-10-16(21)19-13-7-14-20(19)17(22)18-12-11-15-8-5-4-6-9-15/h1,8H,3-7,9-14H2,(H,18,22)
InChIKeyYNBQFAXFWIPXFM-UHFFFAOYSA-N
XLogP2.61
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidin-1-yl]-4-oxobutanoate
CID 3851914
N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrazolidine-1-carbothioamide
CID 3840814
2-N-[2-(cyclohexen-1-yl)ethyl]-1-N-prop-2-enylpyrazolidine-1,2-dicarbothioamide
CID 3453629
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrazolidine-1-carbothioamide
CID 3832368
N-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carbothioamide
CID 5013407
N-[2-chloro-3-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidine-1-carbonyl]phenyl]acetamide
CID 3713029
3-(azepan-1-yl)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 109014698
1-(cyclobutanecarbonyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide
CID 113003190
N-[2-(cyclohexen-1-yl)ethyl]-3-(1,1-dioxothiazinan-2-yl)propanamide
CID 110687823
N-[2-(cyclohexen-1-yl)ethyl]-2-iodoacetamide
CID 64788173
1-[2-(cyclohepten-1-yl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 122010196
1-[2-(cyclohepten-1-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122010199

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-pent-4-ynoylpyrazolidine-1-carbothioamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-pent-4-ynoylpyrazolidine-1-carbothioamide (CID 3707697) is N-[2-(cyclohexen-1-yl)ethyl]-2-pent-4-ynoylpyrazolidine-1-carbothioamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-pent-4-ynoylpyrazolidine-1-carbothioamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-pent-4-ynoylpyrazolidine-1-carbothioamide is C#CCCC(=O)N1CCCN1C(=S)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-pent-4-ynoylpyrazolidine-1-carbothioamide?
The InChIKey is YNBQFAXFWIPXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-2-3-10-16(21)19-13-7-14-20(19)17(22)18-12-11-15-8-5-4-6-9-15/h1,8H,3-7,9-14H2,(H,18,22).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-pent-4-ynoylpyrazolidine-1-carbothioamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-pent-4-ynoylpyrazolidine-1-carbothioamide has a molecular weight of 319.47 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-pent-4-ynoylpyrazolidine-1-carbothioamide is sourced from PubChem (CID 3707697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).