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

C20H21ClN2O2S — CID 6234645

IUPAC(E)-N-[(4-butoxyphenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
SMILESCCCCOc1ccc(NC(=S)NC(=O)/C=C/c2ccccc2Cl)cc1
InChIInChI=1S/C20H21ClN2O2S/c1-2-3-14-25-17-11-9-16(10-12-17)22-20(26)23-19(24)13-8-15-6-4-5-7-18(15)21/h4-13H,2-3,14H2,1H3,(H2,22,23,24,26)/b13-8+
InChIKeyRXJWTDRSVBXPSA-MDWZMJQESA-N
MW388.92 g/mol
LogP5.05
Rot. Bonds7

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

(E)-N-[(4-butoxyphenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide (PubChem CID 6234645) has the molecular formula C20H21ClN2O2S and a molecular weight of 388.92 g/mol. Its IUPAC name is (E)-N-[(4-butoxyphenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-butoxyphenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
PubChem CID6234645
Molecular FormulaC20H21ClN2O2S
Molecular Weight388.92 g/mol
Exact Mass388.10
IUPAC Name(E)-N-[(4-butoxyphenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
SMILESCCCCOc1ccc(NC(=S)NC(=O)/C=C/c2ccccc2Cl)cc1
InChIInChI=1S/C20H21ClN2O2S/c1-2-3-14-25-17-11-9-16(10-12-17)22-20(26)23-19(24)13-8-15-6-4-5-7-18(15)21/h4-13H,2-3,14H2,1H3,(H2,22,23,24,26)/b13-8+
InChIKeyRXJWTDRSVBXPSA-MDWZMJQESA-N
XLogP5.05
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.92
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(3-hexoxyphenyl)carbamothioyl]prop-2-enamide
CID 17094909
N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4507849
3-(2-chlorophenyl)-N-[(4-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 927011
N-[(4-hexoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 4939482
(E)-3-(2-chlorophenyl)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17169990
3-(2-chlorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 692551
3-(2-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide
CID 927007
(E)-3-(2-chlorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 692552
N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235716
3-(2-chlorophenyl)-N-[[(4-methylphenyl)carbamothioylamino]carbamothioyl]prop-2-enamide
CID 4509356
3-(2-chlorophenyl)-N-[4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 4949705
(E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide
CID 54781507

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-butoxyphenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(4-butoxyphenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide (CID 6234645) is (E)-N-[(4-butoxyphenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-butoxyphenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4-butoxyphenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide is CCCCOc1ccc(NC(=S)NC(=O)/C=C/c2ccccc2Cl)cc1.
What is the InChIKey of (E)-N-[(4-butoxyphenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide?
The InChIKey is RXJWTDRSVBXPSA-MDWZMJQESA-N. The full InChI is InChI=1S/C20H21ClN2O2S/c1-2-3-14-25-17-11-9-16(10-12-17)22-20(26)23-19(24)13-8-15-6-4-5-7-18(15)21/h4-13H,2-3,14H2,1H3,(H2,22,23,24,26)/b13-8+.
What are the key properties of (E)-N-[(4-butoxyphenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide?
(E)-N-[(4-butoxyphenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide has a molecular weight of 388.92 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-butoxyphenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 6234645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).