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

C20H20ClN3O3S — CID 6233848

IUPAC(E)-3-(2-chlorophenyl)-N-[[(2-propoxybenzoyl)amino]carbamothioyl]prop-2-enamide
SMILESCCCOc1ccccc1C(=O)NNC(=S)NC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C20H20ClN3O3S/c1-2-13-27-17-10-6-4-8-15(17)19(26)23-24-20(28)22-18(25)12-11-14-7-3-5-9-16(14)21/h3-12H,2,13H2,1H3,(H,23,26)(H2,22,24,25,28)/b12-11+
InChIKeyYXQPFLRBJKJPAW-VAWYXSNFSA-N
MW417.92 g/mol
LogP3.48
Rot. Bonds6

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

(E)-3-(2-chlorophenyl)-N-[[(2-propoxybenzoyl)amino]carbamothioyl]prop-2-enamide (PubChem CID 6233848) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[[(2-propoxybenzoyl)amino]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[[(2-propoxybenzoyl)amino]carbamothioyl]prop-2-enamide
PubChem CID6233848
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name(E)-3-(2-chlorophenyl)-N-[[(2-propoxybenzoyl)amino]carbamothioyl]prop-2-enamide
SMILESCCCOc1ccccc1C(=O)NNC(=S)NC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C20H20ClN3O3S/c1-2-13-27-17-10-6-4-8-15(17)19(26)23-24-20(28)22-18(25)12-11-14-7-3-5-9-16(14)21/h3-12H,2,13H2,1H3,(H,23,26)(H2,22,24,25,28)/b12-11+
InChIKeyYXQPFLRBJKJPAW-VAWYXSNFSA-N
XLogP3.48
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

2-chloro-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide
CID 4931749
3-(furan-2-yl)-N-[[(2-propoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 4931796
N'-[3-(2-chlorophenyl)prop-2-enoyl]-2-phenylmethoxybenzohydrazide
CID 4937960
2-propoxy-N'-(2-propoxybenzoyl)benzohydrazide
CID 4948435
(E)-3-naphthalen-1-yl-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 6234474
3-(2-chlorophenyl)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]prop-2-enamide
CID 4509819
(E)-3-(2-chlorophenyl)-N-(2-methoxyethylcarbamothioyl)prop-2-enamide
CID 6233163
3-(2-chlorophenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 4926114
(E)-3-(2-chlorophenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 6232564
N'-[(E)-3-(4-methylphenyl)prop-2-enoyl]-2-propoxybenzohydrazide
CID 6233838
2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
CID 92948076
(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-[[(2-propoxybenzoyl)amino]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[[(2-propoxybenzoyl)amino]carbamothioyl]prop-2-enamide (CID 6233848) is (E)-3-(2-chlorophenyl)-N-[[(2-propoxybenzoyl)amino]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[[(2-propoxybenzoyl)amino]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[[(2-propoxybenzoyl)amino]carbamothioyl]prop-2-enamide is CCCOc1ccccc1C(=O)NNC(=S)NC(=O)/C=C/c1ccccc1Cl.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[[(2-propoxybenzoyl)amino]carbamothioyl]prop-2-enamide?
The InChIKey is YXQPFLRBJKJPAW-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-2-13-27-17-10-6-4-8-15(17)19(26)23-24-20(28)22-18(25)12-11-14-7-3-5-9-16(14)21/h3-12H,2,13H2,1H3,(H,23,26)(H2,22,24,25,28)/b12-11+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[[(2-propoxybenzoyl)amino]carbamothioyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[[(2-propoxybenzoyl)amino]carbamothioyl]prop-2-enamide has a molecular weight of 417.92 g/mol, XLogP of 3.48, 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-[[(2-propoxybenzoyl)amino]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 6233848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).