(E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide

C21H22ClN3O3S — CID 6123647

IUPAC(E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)NNC(=O)COc2cc(C)c(Cl)c(C)c2)cc1
InChIInChI=1S/C21H22ClN3O3S/c1-13-4-6-16(7-5-13)8-9-18(26)23-21(29)25-24-19(27)12-28-17-10-14(2)20(22)15(3)11-17/h4-11H,12H2,1-3H3,(H,24,27)(H2,23,25,26,29)/b9-8+
InChIKeyPYDKLWTXBDJRTR-CMDGGOBGSA-N
MW431.95 g/mol
LogP3.38
Rot. Bonds5

About (E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide

(E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 6123647) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is (E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID6123647
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC Name(E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)NNC(=O)COc2cc(C)c(Cl)c(C)c2)cc1
InChIInChI=1S/C21H22ClN3O3S/c1-13-4-6-16(7-5-13)8-9-18(26)23-21(29)25-24-19(27)12-28-17-10-14(2)20(22)15(3)11-17/h4-11H,12H2,1-3H3,(H,24,27)(H2,23,25,26,29)/b9-8+
InChIKeyPYDKLWTXBDJRTR-CMDGGOBGSA-N
XLogP3.38
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 53.38
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

(E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6123646
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4504677
N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3267377
N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3279493
(E)-N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6132229
(E)-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 6232718
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-phenylprop-2-enamide
CID 4034087
(E)-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227619
(E)-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6117505
(E)-N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227638
(E)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide
CID 17187002
(E)-3-(4-chlorophenyl)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 17195854

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide (CID 6123647) is (E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)NC(=S)NNC(=O)COc2cc(C)c(Cl)c(C)c2)cc1.
What is the InChIKey of (E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is PYDKLWTXBDJRTR-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c1-13-4-6-16(7-5-13)8-9-18(26)23-21(29)25-24-19(27)12-28-17-10-14(2)20(22)15(3)11-17/h4-11H,12H2,1-3H3,(H,24,27)(H2,23,25,26,29)/b9-8+.
What are the key properties of (E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
(E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 431.95 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 6123647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).