(E)-3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]prop-2-enamide

C22H25ClN2O2S — CID 17094909

IUPAC(E)-3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]prop-2-enamide
SMILESCCCCCCOc1cccc(NC(=S)NC(=O)/C=C/c2ccccc2Cl)c1
InChIInChI=1S/C22H25ClN2O2S/c1-2-3-4-7-15-27-19-11-8-10-18(16-19)24-22(28)25-21(26)14-13-17-9-5-6-12-20(17)23/h5-6,8-14,16H,2-4,7,15H2,1H3,(H2,24,25,26,28)/b14-13+
InChIKeyRTOMBFQHXUVYLL-BUHFOSPRSA-N
MW416.97 g/mol
LogP5.83
Rot. Bonds9

About (E)-3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]prop-2-enamide (PubChem CID 17094909) has the molecular formula C22H25ClN2O2S and a molecular weight of 416.97 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]prop-2-enamide
PubChem CID17094909
Molecular FormulaC22H25ClN2O2S
Molecular Weight416.97 g/mol
Exact Mass416.13
IUPAC Name(E)-3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]prop-2-enamide
SMILESCCCCCCOc1cccc(NC(=S)NC(=O)/C=C/c2ccccc2Cl)c1
InChIInChI=1S/C22H25ClN2O2S/c1-2-3-4-7-15-27-19-11-8-10-18(16-19)24-22(28)25-21(26)14-13-17-9-5-6-12-20(17)23/h5-6,8-14,16H,2-4,7,15H2,1H3,(H2,24,25,26,28)/b14-13+
InChIKeyRTOMBFQHXUVYLL-BUHFOSPRSA-N
XLogP5.83
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.97
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(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
(E)-3-(2-chlorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide
CID 926900
(E)-N-[(3-ethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 17098369
(E)-N-[(3-heptoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176347
N-[(3-heptoxyphenyl)carbamothioyl]tetradecanamide
CID 54791342
3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]propanamide
CID 17179421
3-chloro-N-[(3-hexoxyphenyl)carbamothioyl]benzamide
CID 17094914
N-[(3-butoxyphenyl)carbamothioyl]octanamide
CID 17095226
1-(3-hexoxyphenyl)-3-phenylthiourea
CID 17094723
3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-diethylbenzamide
CID 17194880
(E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide
CID 54781507

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]prop-2-enamide (CID 17094909) is (E)-3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]prop-2-enamide is CCCCCCOc1cccc(NC(=S)NC(=O)/C=C/c2ccccc2Cl)c1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]prop-2-enamide?
The InChIKey is RTOMBFQHXUVYLL-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H25ClN2O2S/c1-2-3-4-7-15-27-19-11-8-10-18(16-19)24-22(28)25-21(26)14-13-17-9-5-6-12-20(17)23/h5-6,8-14,16H,2-4,7,15H2,1H3,(H2,24,25,26,28)/b14-13+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]prop-2-enamide has a molecular weight of 416.97 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17094909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).