3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide

C22H22ClN3O3S — CID 17202638

IUPAC3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(/C=C/c1ccccc1Cl)NC(=S)Nc1cccc(C(=O)NCC2CCCO2)c1
InChIInChI=1S/C22H22ClN3O3S/c23-19-9-2-1-5-15(19)10-11-20(27)26-22(30)25-17-7-3-6-16(13-17)21(28)24-14-18-8-4-12-29-18/h1-3,5-7,9-11,13,18H,4,8,12,14H2,(H,24,28)(H2,25,26,27,30)/b11-10+
InChIKeyCFYYKNJVYWSBLS-ZHACJKMWSA-N
MW443.96 g/mol
LogP3.78
Rot. Bonds6

About 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide

3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 17202638) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID17202638
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Name3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(/C=C/c1ccccc1Cl)NC(=S)Nc1cccc(C(=O)NCC2CCCO2)c1
InChIInChI=1S/C22H22ClN3O3S/c23-19-9-2-1-5-15(19)10-11-20(27)26-22(30)25-17-7-3-6-16(13-17)21(28)24-14-18-8-4-12-29-18/h1-3,5-7,9-11,13,18H,4,8,12,14H2,(H,24,28)(H2,25,26,27,30)/b11-10+
InChIKeyCFYYKNJVYWSBLS-ZHACJKMWSA-N
XLogP3.78
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-chlorophenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide
CID 6134033
2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 4935572
3-(benzoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42427579
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 17205610
3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17227597
2-chloro-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]benzamide
CID 26256690
3-(2,2-dimethylpropanoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42427599
3-(2-methylpropanoylcarbamothioylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 17202643
2-bromo-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17202635
3-[(4-bromobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 54791780
3-[(4-methylbenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17202627
N-[[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamothioyl]thiophene-2-carboxamide
CID 42579611

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide (CID 17202638) is 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide is O=C(/C=C/c1ccccc1Cl)NC(=S)Nc1cccc(C(=O)NCC2CCCO2)c1.
What is the InChIKey of 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is CFYYKNJVYWSBLS-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c23-19-9-2-1-5-15(19)10-11-20(27)26-22(30)25-17-7-3-6-16(13-17)21(28)24-14-18-8-4-12-29-18/h1-3,5-7,9-11,13,18H,4,8,12,14H2,(H,24,28)(H2,25,26,27,30)/b11-10+.
What are the key properties of 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide?
3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 443.96 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 17202638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).