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

C19H27N3OS — CID 86765136

IUPAC1-[(E)-(4-methoxyphenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea
SMILESCOc1ccc(/C=N/NC(=S)NC(C)(C)[C@H]2CC=C(C)CC2)cc1
InChIInChI=1S/C19H27N3OS/c1-14-5-9-16(10-6-14)19(2,3)21-18(24)22-20-13-15-7-11-17(23-4)12-8-15/h5,7-8,11-13,16H,6,9-10H2,1-4H3,(H2,21,22,24)/b20-13+/t16-/m0/s1
InChIKeyZCCTYLUYTGZNRP-UOEVCUDDSA-N
MW345.51 g/mol
LogP4.02
Rot. Bonds5

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

1-[(E)-(4-methoxyphenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea (PubChem CID 86765136) has the molecular formula C19H27N3OS and a molecular weight of 345.51 g/mol. Its IUPAC name is 1-[(E)-(4-methoxyphenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea.

Molecular Properties

Compound Name1-[(E)-(4-methoxyphenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea
PubChem CID86765136
Molecular FormulaC19H27N3OS
Molecular Weight345.51 g/mol
Exact Mass345.19
IUPAC Name1-[(E)-(4-methoxyphenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea
SMILESCOc1ccc(/C=N/NC(=S)NC(C)(C)[C@H]2CC=C(C)CC2)cc1
InChIInChI=1S/C19H27N3OS/c1-14-5-9-16(10-6-14)19(2,3)21-18(24)22-20-13-15-7-11-17(23-4)12-8-15/h5,7-8,11-13,16H,6,9-10H2,1-4H3,(H2,21,22,24)/b20-13+/t16-/m0/s1
InChIKeyZCCTYLUYTGZNRP-UOEVCUDDSA-N
XLogP4.02
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 54.02
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)-(4-methoxyphenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea?
The IUPAC name of 1-[(E)-(4-methoxyphenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea (CID 86765136) is 1-[(E)-(4-methoxyphenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea.
What is the SMILES notation for 1-[(E)-(4-methoxyphenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea?
The canonical SMILES for 1-[(E)-(4-methoxyphenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea is COc1ccc(/C=N/NC(=S)NC(C)(C)[C@H]2CC=C(C)CC2)cc1.
What is the InChIKey of 1-[(E)-(4-methoxyphenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea?
The InChIKey is ZCCTYLUYTGZNRP-UOEVCUDDSA-N. The full InChI is InChI=1S/C19H27N3OS/c1-14-5-9-16(10-6-14)19(2,3)21-18(24)22-20-13-15-7-11-17(23-4)12-8-15/h5,7-8,11-13,16H,6,9-10H2,1-4H3,(H2,21,22,24)/b20-13+/t16-/m0/s1.
What are the key properties of 1-[(E)-(4-methoxyphenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea?
1-[(E)-(4-methoxyphenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea has a molecular weight of 345.51 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-methoxyphenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea is sourced from PubChem (CID 86765136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).