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

C₁₇H₂₄ClN₃O₄S — CID 9477685

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 Name: 1-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
• PubChem CID: 9477685
• Molecular Formula: C₁₇H₂₄ClN₃O₄S
• Molecular Weight: 401.92 g/mol
• Exact Mass: 401.12
• IUPAC Name: 1-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
• SMILES: CCOc1cc(/C=C/C(=O)NNC(=S)N[C@@H](C)COC)cc(Cl)c1OC
• InChI: 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
• InChIKey: KHXJHDBGCORKOP-MLRMMBSGSA-N
• XLogP: 2.29
• TPSA: 80.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.92
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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'}

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).

Sources

• PubChem CID 9477685 — identifiers, structure, computed properties (public domain)

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