(E)-3-(2-chlorophenyl)-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide

C20H20ClN3O3S — CID 6134653

IUPAC(E)-3-(2-chlorophenyl)-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
SMILESCc1ccc(OCC(=O)NNC(=S)NC(=O)/C=C/c2ccccc2Cl)c(C)c1
InChIInChI=1S/C20H20ClN3O3S/c1-13-7-9-17(14(2)11-13)27-12-19(26)23-24-20(28)22-18(25)10-8-15-5-3-4-6-16(15)21/h3-11H,12H2,1-2H3,(H,23,26)(H2,22,24,25,28)/b10-8+
InChIKeyNNFKBEJBQSSLOF-CSKARUKUSA-N
MW417.92 g/mol
LogP3.07
Rot. Bonds5

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

(E)-3-(2-chlorophenyl)-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide (PubChem CID 6134653) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
PubChem CID6134653
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name(E)-3-(2-chlorophenyl)-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
SMILESCc1ccc(OCC(=O)NNC(=S)NC(=O)/C=C/c2ccccc2Cl)c(C)c1
InChIInChI=1S/C20H20ClN3O3S/c1-13-7-9-17(14(2)11-13)27-12-19(26)23-24-20(28)22-18(25)10-8-15-5-3-4-6-16(15)21/h3-11H,12H2,1-2H3,(H,23,26)(H2,22,24,25,28)/b10-8+
InChIKeyNNFKBEJBQSSLOF-CSKARUKUSA-N
XLogP3.07
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.07
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

N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4504677
(E)-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 6134648
(E)-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227619
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4922707
3-(2-chlorophenyl)-N-[[(4-methylphenyl)carbamothioylamino]carbamothioyl]prop-2-enamide
CID 4509356
3-(2-chlorophenyl)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]prop-2-enamide
CID 4509819
N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3546274
(E)-3-(2-chlorophenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide
CID 6133744
3-(2-chlorophenyl)-N'-[2-(4-methylphenoxy)acetyl]prop-2-enehydrazide
CID 4507139
2-chloro-N'-[2-(2,4-dimethylphenoxy)acetyl]benzohydrazide
CID 909280
(E)-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 6232718
2-(2-bromo-4-methylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4504422

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide (CID 6134653) is (E)-3-(2-chlorophenyl)-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide is Cc1ccc(OCC(=O)NNC(=S)NC(=O)/C=C/c2ccccc2Cl)c(C)c1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide?
The InChIKey is NNFKBEJBQSSLOF-CSKARUKUSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-13-7-9-17(14(2)11-13)27-12-19(26)23-24-20(28)22-18(25)10-8-15-5-3-4-6-16(15)21/h3-11H,12H2,1-2H3,(H,23,26)(H2,22,24,25,28)/b10-8+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide has a molecular weight of 417.92 g/mol, XLogP of 3.07, 5 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-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 6134653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).