2-N-[2-(cyclohexen-1-yl)ethyl]-1-N-prop-2-enylpyrazolidine-1,2-dicarbothioamide

C16H26N4S2 — CID 3453629

IUPAC2-N-[2-(cyclohexen-1-yl)ethyl]-1-N-prop-2-enylpyrazolidine-1,2-dicarbothioamide
SMILESC=CCNC(=S)N1CCCN1C(=S)NCCC1=CCCCC1
InChIInChI=1S/C16H26N4S2/c1-2-10-17-15(21)19-12-6-13-20(19)16(22)18-11-9-14-7-4-3-5-8-14/h2,7H,1,3-6,8-13H2,(H,17,21)(H,18,22)
InChIKeyWAFDJZBVUFVRAI-UHFFFAOYSA-N
MW338.55 g/mol
LogP2.73
Rot. Bonds5

About 2-N-[2-(cyclohexen-1-yl)ethyl]-1-N-prop-2-enylpyrazolidine-1,2-dicarbothioamide

2-N-[2-(cyclohexen-1-yl)ethyl]-1-N-prop-2-enylpyrazolidine-1,2-dicarbothioamide (PubChem CID 3453629) has the molecular formula C16H26N4S2 and a molecular weight of 338.55 g/mol. Its IUPAC name is 2-N-[2-(cyclohexen-1-yl)ethyl]-1-N-prop-2-enylpyrazolidine-1,2-dicarbothioamide.

Molecular Properties

Compound Name2-N-[2-(cyclohexen-1-yl)ethyl]-1-N-prop-2-enylpyrazolidine-1,2-dicarbothioamide
PubChem CID3453629
Molecular FormulaC16H26N4S2
Molecular Weight338.55 g/mol
Exact Mass338.16
IUPAC Name2-N-[2-(cyclohexen-1-yl)ethyl]-1-N-prop-2-enylpyrazolidine-1,2-dicarbothioamide
SMILESC=CCNC(=S)N1CCCN1C(=S)NCCC1=CCCCC1
InChIInChI=1S/C16H26N4S2/c1-2-10-17-15(21)19-12-6-13-20(19)16(22)18-11-9-14-7-4-3-5-8-14/h2,7H,1,3-6,8-13H2,(H,17,21)(H,18,22)
InChIKeyWAFDJZBVUFVRAI-UHFFFAOYSA-N
XLogP2.73
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.55
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-pent-4-ynoylpyrazolidine-1-carbothioamide
CID 3707697
methyl 4-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidin-1-yl]-4-oxobutanoate
CID 3851914
N-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylsulfonylbenzoyl)pyrazolidine-1-carbothioamide
CID 5013407
N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrazolidine-1-carbothioamide
CID 3840814
N-[2-chloro-3-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidine-1-carbonyl]phenyl]acetamide
CID 3713029
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrazolidine-1-carbothioamide
CID 3832368
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-prop-2-enylpyridine-3,5-dicarboxamide
CID 109101725
2-[2-(cyclohexen-1-yl)ethylamino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 109247660
1-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
CID 62359713
1-(4-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
CID 970844
2-[4-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide
CID 74225204
N-[2-(cyclopenten-1-yl)ethyl]prop-2-enamide
CID 107363227

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(cyclohexen-1-yl)ethyl]-1-N-prop-2-enylpyrazolidine-1,2-dicarbothioamide?
The IUPAC name of 2-N-[2-(cyclohexen-1-yl)ethyl]-1-N-prop-2-enylpyrazolidine-1,2-dicarbothioamide (CID 3453629) is 2-N-[2-(cyclohexen-1-yl)ethyl]-1-N-prop-2-enylpyrazolidine-1,2-dicarbothioamide.
What is the SMILES notation for 2-N-[2-(cyclohexen-1-yl)ethyl]-1-N-prop-2-enylpyrazolidine-1,2-dicarbothioamide?
The canonical SMILES for 2-N-[2-(cyclohexen-1-yl)ethyl]-1-N-prop-2-enylpyrazolidine-1,2-dicarbothioamide is C=CCNC(=S)N1CCCN1C(=S)NCCC1=CCCCC1.
What is the InChIKey of 2-N-[2-(cyclohexen-1-yl)ethyl]-1-N-prop-2-enylpyrazolidine-1,2-dicarbothioamide?
The InChIKey is WAFDJZBVUFVRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4S2/c1-2-10-17-15(21)19-12-6-13-20(19)16(22)18-11-9-14-7-4-3-5-8-14/h2,7H,1,3-6,8-13H2,(H,17,21)(H,18,22).
What are the key properties of 2-N-[2-(cyclohexen-1-yl)ethyl]-1-N-prop-2-enylpyrazolidine-1,2-dicarbothioamide?
2-N-[2-(cyclohexen-1-yl)ethyl]-1-N-prop-2-enylpyrazolidine-1,2-dicarbothioamide has a molecular weight of 338.55 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(cyclohexen-1-yl)ethyl]-1-N-prop-2-enylpyrazolidine-1,2-dicarbothioamide is sourced from PubChem (CID 3453629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).