(E)-3-(2-chlorophenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide

C20H18ClN3O3S — CID 6232564

IUPAC(E)-3-(2-chlorophenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
SMILESC=CCOc1ccc(C(=O)NNC(=S)NC(=O)/C=C/c2ccccc2Cl)cc1
InChIInChI=1S/C20H18ClN3O3S/c1-2-13-27-16-10-7-15(8-11-16)19(26)23-24-20(28)22-18(25)12-9-14-5-3-4-6-17(14)21/h2-12H,1,13H2,(H,23,26)(H2,22,24,25,28)/b12-9+
InChIKeyDRVMZCZSQYUOCO-FMIVXFBMSA-N
MW415.90 g/mol
LogP3.25
Rot. Bonds6

About (E)-3-(2-chlorophenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide (PubChem CID 6232564) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
PubChem CID6232564
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC Name(E)-3-(2-chlorophenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
SMILESC=CCOc1ccc(C(=O)NNC(=S)NC(=O)/C=C/c2ccccc2Cl)cc1
InChIInChI=1S/C20H18ClN3O3S/c1-2-13-27-16-10-7-15(8-11-16)19(26)23-24-20(28)22-18(25)12-9-14-5-3-4-6-17(14)21/h2-12H,1,13H2,(H,23,26)(H2,22,24,25,28)/b12-9+
InChIKeyDRVMZCZSQYUOCO-FMIVXFBMSA-N
XLogP3.25
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-chlorophenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 4926114
(E)-3-(2-methoxyphenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 6232565
N-[4-[[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide
CID 6134644
N-[4-[[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4510040
(E)-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 6126200
(E)-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 6134648
(E)-3-(2-chlorophenyl)-N-[[(2-propoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 6233848
4-chloro-N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]benzohydrazide
CID 6133133
3-chloro-N'-(4-prop-2-enoxybenzoyl)benzohydrazide
CID 4926011
3-(2-methoxyphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide
CID 4273508
N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235716
(E)-N-[(4-butoxyphenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 6234645

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide (CID 6232564) is (E)-3-(2-chlorophenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide is C=CCOc1ccc(C(=O)NNC(=S)NC(=O)/C=C/c2ccccc2Cl)cc1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide?
The InChIKey is DRVMZCZSQYUOCO-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c1-2-13-27-16-10-7-15(8-11-16)19(26)23-24-20(28)22-18(25)12-9-14-5-3-4-6-17(14)21/h2-12H,1,13H2,(H,23,26)(H2,22,24,25,28)/b12-9+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide has a molecular weight of 415.90 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 6232564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).