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

C24H37N3O2S — CID 46839112

IUPAC1-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]-3-[(Z)-(4-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(/C=N\NC(=S)NC(C)(C)CCC[C@](C)(O)[C@@H]2CC=C(C)CC2)cc1
InChIInChI=1S/C24H37N3O2S/c1-18-7-11-20(12-8-18)24(4,28)16-6-15-23(2,3)26-22(30)27-25-17-19-9-13-21(29-5)14-10-19/h7,9-10,13-14,17,20,28H,6,8,11-12,15-16H2,1-5H3,(H2,26,27,30)/b25-17-/t20-,24+/m1/s1
InChIKeyNKVFWOOXJHZKQO-XNFVXLNTSA-N
MW431.65 g/mol
LogP4.94
Rot. Bonds9

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

1-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]-3-[(Z)-(4-methoxyphenyl)methylideneamino]thiourea (PubChem CID 46839112) has the molecular formula C24H37N3O2S and a molecular weight of 431.65 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-methoxyphenyl)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-methoxyphenyl)methylideneamino]thiourea
PubChem CID46839112
Molecular FormulaC24H37N3O2S
Molecular Weight431.65 g/mol
Exact Mass431.26
IUPAC Name1-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]-3-[(Z)-(4-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(/C=N\NC(=S)NC(C)(C)CCC[C@](C)(O)[C@@H]2CC=C(C)CC2)cc1
InChIInChI=1S/C24H37N3O2S/c1-18-7-11-20(12-8-18)24(4,28)16-6-15-23(2,3)26-22(30)27-25-17-19-9-13-21(29-5)14-10-19/h7,9-10,13-14,17,20,28H,6,8,11-12,15-16H2,1-5H3,(H2,26,27,30)/b25-17-/t20-,24+/m1/s1
InChIKeyNKVFWOOXJHZKQO-XNFVXLNTSA-N
XLogP4.94
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.65
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]-3-[(Z)-(4-methoxyphenyl)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-methoxyphenyl)methylideneamino]thiourea (CID 46839112) is 1-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]-3-[(Z)-(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methylideneamino]thiourea is COc1ccc(/C=N\NC(=S)NC(C)(C)CCC[C@](C)(O)[C@@H]2CC=C(C)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-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is NKVFWOOXJHZKQO-XNFVXLNTSA-N. The full InChI is InChI=1S/C24H37N3O2S/c1-18-7-11-20(12-8-18)24(4,28)16-6-15-23(2,3)26-22(30)27-25-17-19-9-13-21(29-5)14-10-19/h7,9-10,13-14,17,20,28H,6,8,11-12,15-16H2,1-5H3,(H2,26,27,30)/b25-17-/t20-,24+/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-methoxyphenyl)methylideneamino]thiourea?
1-[(6S)-6-hydroxy-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-yl]-3-[(Z)-(4-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 431.65 g/mol, XLogP of 4.94, 9 rotatable bonds, 3 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-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 46839112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).