(E)-N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

C19H18Cl2N2O2S — CID 22775450

IUPAC(E)-N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2cc(Cl)cc(Cl)c2O)cc1
InChIInChI=1S/C19H18Cl2N2O2S/c1-11(2)13-6-3-12(4-7-13)5-8-17(24)23-19(26)22-16-10-14(20)9-15(21)18(16)25/h3-11,25H,1-2H3,(H2,22,23,24,26)/b8-5+
InChIKeyNAVNFFBVJVUDNL-VMPITWQZSA-N
MW409.34 g/mol
LogP5.35
Rot. Bonds4

About (E)-N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 22775450) has the molecular formula C19H18Cl2N2O2S and a molecular weight of 409.34 g/mol. Its IUPAC name is (E)-N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID22775450
Molecular FormulaC19H18Cl2N2O2S
Molecular Weight409.34 g/mol
Exact Mass408.05
IUPAC Name(E)-N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2cc(Cl)cc(Cl)c2O)cc1
InChIInChI=1S/C19H18Cl2N2O2S/c1-11(2)13-6-3-12(4-7-13)5-8-17(24)23-19(26)22-16-10-14(20)9-15(21)18(16)25/h3-11,25H,1-2H3,(H2,22,23,24,26)/b8-5+
InChIKeyNAVNFFBVJVUDNL-VMPITWQZSA-N
XLogP5.35
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.34
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)carbamothioyl]prop-2-enamide
CID 2209824
(E)-N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195740
N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4937704
(E)-N-[(4-methoxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 45006533
(E)-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6234864
N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 4942262
(E)-3-(4-chlorophenyl)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]prop-2-enamide
CID 884929
3-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 884280
(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 1345426
(E)-N-[(2-methylquinolin-5-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 17099142
N-[4-(acetylcarbamothioylamino)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 5121311
3,5-dibromo-2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 3271837

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 22775450) is (E)-N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2cc(Cl)cc(Cl)c2O)cc1.
What is the InChIKey of (E)-N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is NAVNFFBVJVUDNL-VMPITWQZSA-N. The full InChI is InChI=1S/C19H18Cl2N2O2S/c1-11(2)13-6-3-12(4-7-13)5-8-17(24)23-19(26)22-16-10-14(20)9-15(21)18(16)25/h3-11,25H,1-2H3,(H2,22,23,24,26)/b8-5+.
What are the key properties of (E)-N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 409.34 g/mol, XLogP of 5.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 22775450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).