N-[2-chloro-3-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidine-1-carbonyl]phenyl]acetamide

C21H27ClN4O2S — CID 3713029

IUPACN-[2-chloro-3-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidine-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(=O)N2CCCN2C(=S)NCCC2=CCCCC2)c1Cl
InChIInChI=1S/C21H27ClN4O2S/c1-15(27)24-18-10-5-9-17(19(18)22)20(28)25-13-6-14-26(25)21(29)23-12-11-16-7-3-2-4-8-16/h5,7,9-10H,2-4,6,8,11-14H2,1H3,(H,23,29)(H,24,27)
InChIKeyZJOALSICKCDXBL-UHFFFAOYSA-N
MW434.99 g/mol
LogP4.13
Rot. Bonds5

About N-[2-chloro-3-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidine-1-carbonyl]phenyl]acetamide

N-[2-chloro-3-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidine-1-carbonyl]phenyl]acetamide (PubChem CID 3713029) has the molecular formula C21H27ClN4O2S and a molecular weight of 434.99 g/mol. Its IUPAC name is N-[2-chloro-3-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidine-1-carbonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-3-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidine-1-carbonyl]phenyl]acetamide
PubChem CID3713029
Molecular FormulaC21H27ClN4O2S
Molecular Weight434.99 g/mol
Exact Mass434.15
IUPAC NameN-[2-chloro-3-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidine-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(=O)N2CCCN2C(=S)NCCC2=CCCCC2)c1Cl
InChIInChI=1S/C21H27ClN4O2S/c1-15(27)24-18-10-5-9-17(19(18)22)20(28)25-13-6-14-26(25)21(29)23-12-11-16-7-3-2-4-8-16/h5,7,9-10H,2-4,6,8,11-14H2,1H3,(H,23,29)(H,24,27)
InChIKeyZJOALSICKCDXBL-UHFFFAOYSA-N
XLogP4.13
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-methylsulfonylbenzoyl)pyrazolidine-1-carbothioamide
CID 5013407
methyl 4-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidin-1-yl]-4-oxobutanoate
CID 3851914
2-N-[2-(cyclohexen-1-yl)ethyl]-1-N-prop-2-enylpyrazolidine-1,2-dicarbothioamide
CID 3453629
N-[2-(cyclohexen-1-yl)ethyl]-2-pent-4-ynoylpyrazolidine-1-carbothioamide
CID 3707697
2-chloro-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 835623
N-[2-(cyclohexen-1-yl)ethyl]-2-(methylamino)benzamide
CID 61377844
2,4-dichloro-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 835962
N-[2-chloro-3-[2-(5-methyl-1,2-oxazole-3-carbonyl)pyrazolidine-1-carbonyl]phenyl]acetamide
CID 4669841
2-amino-N-[2-(cyclohexen-1-yl)ethyl]-3-methylbenzamide
CID 60682672
2,6-dichloro-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 874393
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477025
N-(3-chloro-2-methylphenyl)-2-[2-(cyclohexen-1-yl)ethylamino]acetamide
CID 54815757

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidine-1-carbonyl]phenyl]acetamide?
The IUPAC name of N-[2-chloro-3-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidine-1-carbonyl]phenyl]acetamide (CID 3713029) is N-[2-chloro-3-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidine-1-carbonyl]phenyl]acetamide.
What is the SMILES notation for N-[2-chloro-3-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidine-1-carbonyl]phenyl]acetamide?
The canonical SMILES for N-[2-chloro-3-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidine-1-carbonyl]phenyl]acetamide is CC(=O)Nc1cccc(C(=O)N2CCCN2C(=S)NCCC2=CCCCC2)c1Cl.
What is the InChIKey of N-[2-chloro-3-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidine-1-carbonyl]phenyl]acetamide?
The InChIKey is ZJOALSICKCDXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2S/c1-15(27)24-18-10-5-9-17(19(18)22)20(28)25-13-6-14-26(25)21(29)23-12-11-16-7-3-2-4-8-16/h5,7,9-10H,2-4,6,8,11-14H2,1H3,(H,23,29)(H,24,27).
What are the key properties of N-[2-chloro-3-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidine-1-carbonyl]phenyl]acetamide?
N-[2-chloro-3-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidine-1-carbonyl]phenyl]acetamide has a molecular weight of 434.99 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3-[2-[2-(cyclohexen-1-yl)ethylcarbamothioyl]pyrazolidine-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 3713029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).