1-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea

C17H24ClN3O4S — CID 9477685

IUPAC1-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCCOc1cc(/C=C/C(=O)NNC(=S)N[C@@H](C)COC)cc(Cl)c1OC
InChIInChI=1S/C17H24ClN3O4S/c1-5-25-14-9-12(8-13(18)16(14)24-4)6-7-15(22)20-21-17(26)19-11(2)10-23-3/h6-9,11H,5,10H2,1-4H3,(H,20,22)(H2,19,21,26)/b7-6+/t11-/m0/s1
InChIKeyKHXJHDBGCORKOP-MLRMMBSGSA-N
MW401.92 g/mol
LogP2.29
Rot. Bonds8

About 1-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea

1-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (PubChem CID 9477685) has the molecular formula C17H24ClN3O4S and a molecular weight of 401.92 g/mol. Its IUPAC name is 1-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
PubChem CID9477685
Molecular FormulaC17H24ClN3O4S
Molecular Weight401.92 g/mol
Exact Mass401.12
IUPAC Name1-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCCOc1cc(/C=C/C(=O)NNC(=S)N[C@@H](C)COC)cc(Cl)c1OC
InChIInChI=1S/C17H24ClN3O4S/c1-5-25-14-9-12(8-13(18)16(14)24-4)6-7-15(22)20-21-17(26)19-11(2)10-23-3/h6-9,11H,5,10H2,1-4H3,(H,20,22)(H2,19,21,26)/b7-6+/t11-/m0/s1
InChIKeyKHXJHDBGCORKOP-MLRMMBSGSA-N
XLogP2.29
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-pentan-2-ylprop-2-enamide
CID 42979719
1-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9086970
1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9478002
3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-ethylprop-2-enamide
CID 75266195
N'-[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]-2-(4-ethoxyphenoxy)propanehydrazide
CID 55344133
(2S)-2-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide
CID 8733858
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9224667
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-cyclopentylprop-2-enamide
CID 9213962
4-[[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide
CID 55611857
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-hydroxyphenyl)prop-2-enamide
CID 78783176
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,6-diethylphenyl)prop-2-enamide
CID 26880303
[(2S)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8971996

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The IUPAC name of 1-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (CID 9477685) is 1-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The canonical SMILES for 1-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is CCOc1cc(/C=C/C(=O)NNC(=S)N[C@@H](C)COC)cc(Cl)c1OC.
What is the InChIKey of 1-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The InChIKey is KHXJHDBGCORKOP-MLRMMBSGSA-N. The full InChI is InChI=1S/C17H24ClN3O4S/c1-5-25-14-9-12(8-13(18)16(14)24-4)6-7-15(22)20-21-17(26)19-11(2)10-23-3/h6-9,11H,5,10H2,1-4H3,(H,20,22)(H2,19,21,26)/b7-6+/t11-/m0/s1.
What are the key properties of 1-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
1-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea has a molecular weight of 401.92 g/mol, XLogP of 2.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is sourced from PubChem (CID 9477685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).