3-cyclohexyl-1-hydroxy-1-[(4S)-3-[(Z)-(4-hydroxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea

C19H26N4O3S2 — CID 136773680

IUPAC3-cyclohexyl-1-hydroxy-1-[(4S)-3-[(Z)-(4-hydroxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea
SMILESCC1(C)SC(=S)N(/N=C\c2ccc(O)cc2)[C@H]1N(O)C(=O)NC1CCCCC1
InChIInChI=1S/C19H26N4O3S2/c1-19(2)16(23(26)17(25)21-14-6-4-3-5-7-14)22(18(27)28-19)20-12-13-8-10-15(24)11-9-13/h8-12,14,16,24,26H,3-7H2,1-2H3,(H,21,25)/b20-12-/t16-/m0/s1
InChIKeyRHWOETSLUPYWLP-DEFALTHMSA-N
MW422.58 g/mol
LogP3.90
Rot. Bonds4

About 3-cyclohexyl-1-hydroxy-1-[(4S)-3-[(Z)-(4-hydroxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea

3-cyclohexyl-1-hydroxy-1-[(4S)-3-[(Z)-(4-hydroxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea (PubChem CID 136773680) has the molecular formula C19H26N4O3S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is 3-cyclohexyl-1-hydroxy-1-[(4S)-3-[(Z)-(4-hydroxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea.

Molecular Properties

Compound Name3-cyclohexyl-1-hydroxy-1-[(4S)-3-[(Z)-(4-hydroxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea
PubChem CID136773680
Molecular FormulaC19H26N4O3S2
Molecular Weight422.58 g/mol
Exact Mass422.14
IUPAC Name3-cyclohexyl-1-hydroxy-1-[(4S)-3-[(Z)-(4-hydroxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea
SMILESCC1(C)SC(=S)N(/N=C\c2ccc(O)cc2)[C@H]1N(O)C(=O)NC1CCCCC1
InChIInChI=1S/C19H26N4O3S2/c1-19(2)16(23(26)17(25)21-14-6-4-3-5-7-14)22(18(27)28-19)20-12-13-8-10-15(24)11-9-13/h8-12,14,16,24,26H,3-7H2,1-2H3,(H,21,25)/b20-12-/t16-/m0/s1
InChIKeyRHWOETSLUPYWLP-DEFALTHMSA-N
XLogP3.90
TPSA88.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 3-cyclohexyl-1-hydroxy-1-[(4S)-3-[(Z)-(4-hydroxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea?
The IUPAC name of 3-cyclohexyl-1-hydroxy-1-[(4S)-3-[(Z)-(4-hydroxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea (CID 136773680) is 3-cyclohexyl-1-hydroxy-1-[(4S)-3-[(Z)-(4-hydroxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea.
What is the SMILES notation for 3-cyclohexyl-1-hydroxy-1-[(4S)-3-[(Z)-(4-hydroxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea?
The canonical SMILES for 3-cyclohexyl-1-hydroxy-1-[(4S)-3-[(Z)-(4-hydroxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea is CC1(C)SC(=S)N(/N=C\c2ccc(O)cc2)[C@H]1N(O)C(=O)NC1CCCCC1.
What is the InChIKey of 3-cyclohexyl-1-hydroxy-1-[(4S)-3-[(Z)-(4-hydroxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea?
The InChIKey is RHWOETSLUPYWLP-DEFALTHMSA-N. The full InChI is InChI=1S/C19H26N4O3S2/c1-19(2)16(23(26)17(25)21-14-6-4-3-5-7-14)22(18(27)28-19)20-12-13-8-10-15(24)11-9-13/h8-12,14,16,24,26H,3-7H2,1-2H3,(H,21,25)/b20-12-/t16-/m0/s1.
What are the key properties of 3-cyclohexyl-1-hydroxy-1-[(4S)-3-[(Z)-(4-hydroxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea?
3-cyclohexyl-1-hydroxy-1-[(4S)-3-[(Z)-(4-hydroxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea has a molecular weight of 422.58 g/mol, XLogP of 3.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-hydroxy-1-[(4S)-3-[(Z)-(4-hydroxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea is sourced from PubChem (CID 136773680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).