1-(3-chlorophenyl)-3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]thiourea

C19H20ClN3O3S — CID 9480112

IUPAC1-(3-chlorophenyl)-3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]thiourea
SMILESCCOc1cc(/C=C/C(=O)NNC(=S)Nc2cccc(Cl)c2)ccc1OC
InChIInChI=1S/C19H20ClN3O3S/c1-3-26-17-11-13(7-9-16(17)25-2)8-10-18(24)22-23-19(27)21-15-6-4-5-14(20)12-15/h4-12H,3H2,1-2H3,(H,22,24)(H2,21,23,27)/b10-8+
InChIKeyQJGJXHKBXVIMCU-CSKARUKUSA-N
MW405.91 g/mol
LogP3.78
Rot. Bonds6

About 1-(3-chlorophenyl)-3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]thiourea

1-(3-chlorophenyl)-3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]thiourea (PubChem CID 9480112) has the molecular formula C19H20ClN3O3S and a molecular weight of 405.91 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]thiourea
PubChem CID9480112
Molecular FormulaC19H20ClN3O3S
Molecular Weight405.91 g/mol
Exact Mass405.09
IUPAC Name1-(3-chlorophenyl)-3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]thiourea
SMILESCCOc1cc(/C=C/C(=O)NNC(=S)Nc2cccc(Cl)c2)ccc1OC
InChIInChI=1S/C19H20ClN3O3S/c1-3-26-17-11-13(7-9-16(17)25-2)8-10-18(24)22-23-19(27)21-15-6-4-5-14(20)12-15/h4-12H,3H2,1-2H3,(H,22,24)(H2,21,23,27)/b10-8+
InChIKeyQJGJXHKBXVIMCU-CSKARUKUSA-N
XLogP3.78
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 53.78
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

1-(3-chlorophenyl)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]thiourea
CID 9480211
N-(3-chlorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 3477452
1-(3-chlorophenyl)-3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiourea
CID 9480295
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 26736528
3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 51152920
1-(4-chlorophenyl)-3-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]thiourea
CID 9468937
(E)-3-(3,4-dimethoxyphenyl)-N-[(3-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 6234551
(E)-N-[(3,5-dichlorophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6308417
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654166
(E)-N-(4-chloro-2-methylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 8780190
(E)-3-(3,4-dimethoxyphenyl)-N-[[3-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
CID 17188609
(E)-N-(3-chloro-4-methoxyphenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 5449139

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]thiourea (CID 9480112) is 1-(3-chlorophenyl)-3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]thiourea is CCOc1cc(/C=C/C(=O)NNC(=S)Nc2cccc(Cl)c2)ccc1OC.
What is the InChIKey of 1-(3-chlorophenyl)-3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]thiourea?
The InChIKey is QJGJXHKBXVIMCU-CSKARUKUSA-N. The full InChI is InChI=1S/C19H20ClN3O3S/c1-3-26-17-11-13(7-9-16(17)25-2)8-10-18(24)22-23-19(27)21-15-6-4-5-14(20)12-15/h4-12H,3H2,1-2H3,(H,22,24)(H2,21,23,27)/b10-8+.
What are the key properties of 1-(3-chlorophenyl)-3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]thiourea?
1-(3-chlorophenyl)-3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]thiourea has a molecular weight of 405.91 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]thiourea is sourced from PubChem (CID 9480112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).