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

C19H17Cl2N3O3S — CID 6134648

IUPAC(E)-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
SMILESCc1cc(OCC(=O)NNC(=S)NC(=O)/C=C/c2ccccc2Cl)ccc1Cl
InChIInChI=1S/C19H17Cl2N3O3S/c1-12-10-14(7-8-15(12)20)27-11-18(26)23-24-19(28)22-17(25)9-6-13-4-2-3-5-16(13)21/h2-10H,11H2,1H3,(H,23,26)(H2,22,24,25,28)/b9-6+
InChIKeyVYBOKNPZKHMDFQ-RMKNXTFCSA-N
MW438.34 g/mol
LogP3.42
Rot. Bonds5

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

(E)-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide (PubChem CID 6134648) has the molecular formula C19H17Cl2N3O3S and a molecular weight of 438.34 g/mol. Its IUPAC name is (E)-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
PubChem CID6134648
Molecular FormulaC19H17Cl2N3O3S
Molecular Weight438.34 g/mol
Exact Mass437.04
IUPAC Name(E)-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
SMILESCc1cc(OCC(=O)NNC(=S)NC(=O)/C=C/c2ccccc2Cl)ccc1Cl
InChIInChI=1S/C19H17Cl2N3O3S/c1-12-10-14(7-8-15(12)20)27-11-18(26)23-24-19(28)22-17(25)9-6-13-4-2-3-5-16(13)21/h2-10H,11H2,1H3,(H,23,26)(H2,22,24,25,28)/b9-6+
InChIKeyVYBOKNPZKHMDFQ-RMKNXTFCSA-N
XLogP3.42
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.34
LogP ≤ 53.42
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-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3546274
(E)-3-(2-chlorophenyl)-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 6134653
(E)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]-3-(2,4-dichlorophenyl)prop-2-enehydrazide
CID 19167523
N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide
CID 17179467
3-(2-chlorophenyl)-N'-[2-(4-methylphenoxy)acetyl]prop-2-enehydrazide
CID 4507139
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4529406
1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-prop-2-enylthiourea
CID 17371289
N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17356149
(E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 6123647
(E)-3-(2-chlorophenyl)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]prop-2-enamide
CID 6234500
3-(2-chlorophenyl)-N-[[(4-methylphenyl)carbamothioylamino]carbamothioyl]prop-2-enamide
CID 4509356

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide (CID 6134648) is (E)-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide is Cc1cc(OCC(=O)NNC(=S)NC(=O)/C=C/c2ccccc2Cl)ccc1Cl.
What is the InChIKey of (E)-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide?
The InChIKey is VYBOKNPZKHMDFQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H17Cl2N3O3S/c1-12-10-14(7-8-15(12)20)27-11-18(26)23-24-19(28)22-17(25)9-6-13-4-2-3-5-16(13)21/h2-10H,11H2,1H3,(H,23,26)(H2,22,24,25,28)/b9-6+.
What are the key properties of (E)-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide?
(E)-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide has a molecular weight of 438.34 g/mol, XLogP of 3.42, 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-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 6134648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).