1-(4-chlorophenyl)-3-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]thiourea

C20H22ClN3O3S — CID 9468937

IUPAC1-(4-chlorophenyl)-3-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]thiourea
SMILESCCCOc1ccc(/C=C/C(=O)NNC(=S)Nc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C20H22ClN3O3S/c1-3-12-27-17-10-4-14(13-18(17)26-2)5-11-19(25)23-24-20(28)22-16-8-6-15(21)7-9-16/h4-11,13H,3,12H2,1-2H3,(H,23,25)(H2,22,24,28)/b11-5+
InChIKeyVOAJTYGGYVJSHO-VZUCSPMQSA-N
MW419.93 g/mol
LogP4.17
Rot. Bonds7

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

1-(4-chlorophenyl)-3-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]thiourea (PubChem CID 9468937) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]thiourea
PubChem CID9468937
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC Name1-(4-chlorophenyl)-3-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]thiourea
SMILESCCCOc1ccc(/C=C/C(=O)NNC(=S)Nc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C20H22ClN3O3S/c1-3-12-27-17-10-4-14(13-18(17)26-2)5-11-19(25)23-24-20(28)22-16-8-6-15(21)7-9-16/h4-11,13H,3,12H2,1-2H3,(H,23,25)(H2,22,24,28)/b11-5+
InChIKeyVOAJTYGGYVJSHO-VZUCSPMQSA-N
XLogP4.17
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 54.17
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-chloroanilino)-2-oxoethyl]-3-(3-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide
CID 9417145
N-(3-chlorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 3477452
1-(3-chlorophenyl)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]thiourea
CID 9480211
1-(4-fluorophenyl)-3-[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]amino]thiourea
CID 9469345
[4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19185014
1-(3-chlorophenyl)-3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]thiourea
CID 9480112
(E)-3-(3-methoxy-4-propoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 39953593
propyl 4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 3440541
(E)-N-[(4-acetamidophenyl)methyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 32859165
(E)-3-(4-hexoxy-3-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 102534554
N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230615
(E)-N-[(3,5-dichlorophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6308417

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]thiourea (CID 9468937) is 1-(4-chlorophenyl)-3-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]thiourea is CCCOc1ccc(/C=C/C(=O)NNC(=S)Nc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]thiourea?
The InChIKey is VOAJTYGGYVJSHO-VZUCSPMQSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c1-3-12-27-17-10-4-14(13-18(17)26-2)5-11-19(25)23-24-20(28)22-16-8-6-15(21)7-9-16/h4-11,13H,3,12H2,1-2H3,(H,23,25)(H2,22,24,28)/b11-5+.
What are the key properties of 1-(4-chlorophenyl)-3-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]thiourea?
1-(4-chlorophenyl)-3-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]thiourea has a molecular weight of 419.93 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]thiourea is sourced from PubChem (CID 9468937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).