2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide

C22H22ClN3O3S — CID 4935572

IUPAC2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(C=Cc1ccccc1Cl)NC(=S)Nc1ccccc1C(=O)NCC1CCCO1
InChIInChI=1S/C22H22ClN3O3S/c23-18-9-3-1-6-15(18)11-12-20(27)26-22(30)25-19-10-4-2-8-17(19)21(28)24-14-16-7-5-13-29-16/h1-4,6,8-12,16H,5,7,13-14H2,(H,24,28)(H2,25,26,27,30)
InChIKeyWWMRVFPMDJUUOM-UHFFFAOYSA-N
MW443.96 g/mol
LogP3.78
Rot. Bonds6

About 2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide

2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 4935572) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID4935572
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Name2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(C=Cc1ccccc1Cl)NC(=S)Nc1ccccc1C(=O)NCC1CCCO1
InChIInChI=1S/C22H22ClN3O3S/c23-18-9-3-1-6-15(18)11-12-20(27)26-22(30)25-19-10-4-2-8-17(19)21(28)24-14-16-7-5-13-29-16/h1-4,6,8-12,16H,5,7,13-14H2,(H,24,28)(H2,25,26,27,30)
InChIKeyWWMRVFPMDJUUOM-UHFFFAOYSA-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

2-[(2-chlorobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 4935508
(E)-3-(2-chlorophenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide
CID 6134033
3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17202638
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 17205610
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 26254393
N-(oxolan-2-ylmethyl)-2-[(2-phenylacetyl)carbamothioylamino]benzamide
CID 4935553
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 668841
2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-N-phenylbenzamide
CID 4508292
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
CID 6133746
2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 55415747
1-[(2-chlorobenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 47102501
2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 40976161

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide (CID 4935572) is 2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide is O=C(C=Cc1ccccc1Cl)NC(=S)Nc1ccccc1C(=O)NCC1CCCO1.
What is the InChIKey of 2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is WWMRVFPMDJUUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c23-18-9-3-1-6-15(18)11-12-20(27)26-22(30)25-19-10-4-2-8-17(19)21(28)24-14-16-7-5-13-29-16/h1-4,6,8-12,16H,5,7,13-14H2,(H,24,28)(H2,25,26,27,30).
What are the key properties of 2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide?
2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-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 2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 4935572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).