1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea

C20H29N3OS — CID 90670652

IUPAC1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea
SMILESCOc1ccc(/C(C)=N/NC(=S)NC(C)(C)[C@H]2CC=C(C)CC2)cc1
InChIInChI=1S/C20H29N3OS/c1-14-6-10-17(11-7-14)20(3,4)21-19(25)23-22-15(2)16-8-12-18(24-5)13-9-16/h6,8-9,12-13,17H,7,10-11H2,1-5H3,(H2,21,23,25)/b22-15+/t17-/m0/s1
InChIKeyZHOQRUWMYLLXLM-HINJULBWSA-N
MW359.54 g/mol
LogP4.41
Rot. Bonds5

About 1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea

1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea (PubChem CID 90670652) has the molecular formula C20H29N3OS and a molecular weight of 359.54 g/mol. Its IUPAC name is 1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea.

Molecular Properties

Compound Name1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea
PubChem CID90670652
Molecular FormulaC20H29N3OS
Molecular Weight359.54 g/mol
Exact Mass359.20
IUPAC Name1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea
SMILESCOc1ccc(/C(C)=N/NC(=S)NC(C)(C)[C@H]2CC=C(C)CC2)cc1
InChIInChI=1S/C20H29N3OS/c1-14-6-10-17(11-7-14)20(3,4)21-19(25)23-22-15(2)16-8-12-18(24-5)13-9-16/h6,8-9,12-13,17H,7,10-11H2,1-5H3,(H2,21,23,25)/b22-15+/t17-/m0/s1
InChIKeyZHOQRUWMYLLXLM-HINJULBWSA-N
XLogP4.41
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea?
The IUPAC name of 1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea (CID 90670652) is 1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea.
What is the SMILES notation for 1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea?
The canonical SMILES for 1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea is COc1ccc(/C(C)=N/NC(=S)NC(C)(C)[C@H]2CC=C(C)CC2)cc1.
What is the InChIKey of 1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea?
The InChIKey is ZHOQRUWMYLLXLM-HINJULBWSA-N. The full InChI is InChI=1S/C20H29N3OS/c1-14-6-10-17(11-7-14)20(3,4)21-19(25)23-22-15(2)16-8-12-18(24-5)13-9-16/h6,8-9,12-13,17H,7,10-11H2,1-5H3,(H2,21,23,25)/b22-15+/t17-/m0/s1.
What are the key properties of 1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea?
1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea has a molecular weight of 359.54 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea is sourced from PubChem (CID 90670652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).