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

C18H17ClN2O3S — CID 54781507

IUPAC(E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide
SMILESCOc1ccc(NC(=S)NC(=O)/C=C/c2ccccc2Cl)cc1OC
InChIInChI=1S/C18H17ClN2O3S/c1-23-15-9-8-13(11-16(15)24-2)20-18(25)21-17(22)10-7-12-5-3-4-6-14(12)19/h3-11H,1-2H3,(H2,20,21,22,25)/b10-7+
InChIKeyMURSOKLHOVLHMD-JXMROGBWSA-N
MW376.87 g/mol
LogP3.88
Rot. Bonds5

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

(E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide (PubChem CID 54781507) has the molecular formula C18H17ClN2O3S and a molecular weight of 376.87 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide
PubChem CID54781507
Molecular FormulaC18H17ClN2O3S
Molecular Weight376.87 g/mol
Exact Mass376.06
IUPAC Name(E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide
SMILESCOc1ccc(NC(=S)NC(=O)/C=C/c2ccccc2Cl)cc1OC
InChIInChI=1S/C18H17ClN2O3S/c1-23-15-9-8-13(11-16(15)24-2)20-18(25)21-17(22)10-7-12-5-3-4-6-14(12)19/h3-11H,1-2H3,(H2,20,21,22,25)/b10-7+
InChIKeyMURSOKLHOVLHMD-JXMROGBWSA-N
XLogP3.88
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 53.88
H-Bond Donors ≤ 52
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-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide
CID 926900
N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4507849
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4927313
3-(2-chlorophenyl)-N-[(4-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 927011
(E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 874767
(E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 54788609
N-[(4-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 926948
3-(2-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide
CID 927007
N-[(3-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 927027
N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235716
(E)-3-(2-chlorophenyl)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17169990
(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-[(3,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide (CID 54781507) is (E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide is COc1ccc(NC(=S)NC(=O)/C=C/c2ccccc2Cl)cc1OC.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide?
The InChIKey is MURSOKLHOVLHMD-JXMROGBWSA-N. The full InChI is InChI=1S/C18H17ClN2O3S/c1-23-15-9-8-13(11-16(15)24-2)20-18(25)21-17(22)10-7-12-5-3-4-6-14(12)19/h3-11H,1-2H3,(H2,20,21,22,25)/b10-7+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide has a molecular weight of 376.87 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 54781507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).