1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]thiourea

C23H34ClN3OS — CID 46839252

IUPAC1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]thiourea
SMILESCC1=CC[C@@H]([C@@](C)(O)CCCC(C)(C)NC(=S)N/N=C\c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H34ClN3OS/c1-17-6-10-19(11-7-17)23(4,28)15-5-14-22(2,3)26-21(29)27-25-16-18-8-12-20(24)13-9-18/h6,8-9,12-13,16,19,28H,5,7,10-11,14-15H2,1-4H3,(H2,26,27,29)/b25-16-/t19-,23+/m1/s1
InChIKeyAQVOWTXKUDMCNK-DXWFFUGYSA-N
MW436.07 g/mol
LogP5.58
Rot. Bonds8

About 1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]thiourea

1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]thiourea (PubChem CID 46839252) has the molecular formula C23H34ClN3OS and a molecular weight of 436.07 g/mol. Its IUPAC name is 1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]thiourea.

Molecular Properties

Compound Name1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]thiourea
PubChem CID46839252
Molecular FormulaC23H34ClN3OS
Molecular Weight436.07 g/mol
Exact Mass435.21
IUPAC Name1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]thiourea
SMILESCC1=CC[C@@H]([C@@](C)(O)CCCC(C)(C)NC(=S)N/N=C\c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H34ClN3OS/c1-17-6-10-19(11-7-17)23(4,28)15-5-14-22(2,3)26-21(29)27-25-16-18-8-12-20(24)13-9-18/h6,8-9,12-13,16,19,28H,5,7,10-11,14-15H2,1-4H3,(H2,26,27,29)/b25-16-/t19-,23+/m1/s1
InChIKeyAQVOWTXKUDMCNK-DXWFFUGYSA-N
XLogP5.58
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.07
LogP ≤ 55.58
H-Bond Donors ≤ 53
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-[(Z)-(4-chlorophenyl)methylideneamino]-3-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]thiourea?
The IUPAC name of 1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]thiourea (CID 46839252) is 1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]thiourea.
What is the SMILES notation for 1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]thiourea?
The canonical SMILES for 1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]thiourea is CC1=CC[C@@H]([C@@](C)(O)CCCC(C)(C)NC(=S)N/N=C\c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]thiourea?
The InChIKey is AQVOWTXKUDMCNK-DXWFFUGYSA-N. The full InChI is InChI=1S/C23H34ClN3OS/c1-17-6-10-19(11-7-17)23(4,28)15-5-14-22(2,3)26-21(29)27-25-16-18-8-12-20(24)13-9-18/h6,8-9,12-13,16,19,28H,5,7,10-11,14-15H2,1-4H3,(H2,26,27,29)/b25-16-/t19-,23+/m1/s1.
What are the key properties of 1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]thiourea?
1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]thiourea has a molecular weight of 436.07 g/mol, XLogP of 5.58, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]thiourea is sourced from PubChem (CID 46839252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).