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

C23H35N3O2S — CID 135858161

IUPAC1-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea
SMILESCC1=CC[C@@H]([C@@](C)(O)CCCC(C)(C)NC(=S)N/N=C\c2ccc(O)cc2)CC1
InChIInChI=1S/C23H35N3O2S/c1-17-6-10-19(11-7-17)23(4,28)15-5-14-22(2,3)25-21(29)26-24-16-18-8-12-20(27)13-9-18/h6,8-9,12-13,16,19,27-28H,5,7,10-11,14-15H2,1-4H3,(H2,25,26,29)/b24-16-/t19-,23+/m1/s1
InChIKeyLCHGLNSQRMKFGT-GEHQTFBCSA-N
MW417.62 g/mol
LogP4.64
Rot. Bonds8

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

1-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 135858161) has the molecular formula C23H35N3O2S and a molecular weight of 417.62 g/mol. Its IUPAC name is 1-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea
PubChem CID135858161
Molecular FormulaC23H35N3O2S
Molecular Weight417.62 g/mol
Exact Mass417.24
IUPAC Name1-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea
SMILESCC1=CC[C@@H]([C@@](C)(O)CCCC(C)(C)NC(=S)N/N=C\c2ccc(O)cc2)CC1
InChIInChI=1S/C23H35N3O2S/c1-17-6-10-19(11-7-17)23(4,28)15-5-14-22(2,3)25-21(29)26-24-16-18-8-12-20(27)13-9-18/h6,8-9,12-13,16,19,27-28H,5,7,10-11,14-15H2,1-4H3,(H2,25,26,29)/b24-16-/t19-,23+/m1/s1
InChIKeyLCHGLNSQRMKFGT-GEHQTFBCSA-N
XLogP4.64
TPSA76.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.62
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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'}

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea (CID 135858161) is 1-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea is CC1=CC[C@@H]([C@@](C)(O)CCCC(C)(C)NC(=S)N/N=C\c2ccc(O)cc2)CC1.
What is the InChIKey of 1-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is LCHGLNSQRMKFGT-GEHQTFBCSA-N. The full InChI is InChI=1S/C23H35N3O2S/c1-17-6-10-19(11-7-17)23(4,28)15-5-14-22(2,3)25-21(29)26-24-16-18-8-12-20(27)13-9-18/h6,8-9,12-13,16,19,27-28H,5,7,10-11,14-15H2,1-4H3,(H2,25,26,29)/b24-16-/t19-,23+/m1/s1.
What are the key properties of 1-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea?
1-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 417.62 g/mol, XLogP of 4.64, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135858161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).