3-cyclohexyl-1-hydroxy-1-(3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl)urea

C13H23N3O2S2 — CID 666634

IUPAC3-cyclohexyl-1-hydroxy-1-(3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl)urea
SMILESCN1C(=S)SC(N(O)C(=O)NC2CCCCC2)C1(C)C
InChIInChI=1S/C13H23N3O2S2/c1-13(2)10(20-12(19)15(13)3)16(18)11(17)14-9-7-5-4-6-8-9/h9-10,18H,4-8H2,1-3H3,(H,14,17)
InChIKeyXRNWNZXLMNEECB-UHFFFAOYSA-N
MW317.48 g/mol
LogP2.79
Rot. Bonds2

About 3-cyclohexyl-1-hydroxy-1-(3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl)urea

3-cyclohexyl-1-hydroxy-1-(3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl)urea (PubChem CID 666634) has the molecular formula C13H23N3O2S2 and a molecular weight of 317.48 g/mol. Its IUPAC name is 3-cyclohexyl-1-hydroxy-1-(3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl)urea.

Molecular Properties

Compound Name3-cyclohexyl-1-hydroxy-1-(3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl)urea
PubChem CID666634
Molecular FormulaC13H23N3O2S2
Molecular Weight317.48 g/mol
Exact Mass317.12
IUPAC Name3-cyclohexyl-1-hydroxy-1-(3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl)urea
SMILESCN1C(=S)SC(N(O)C(=O)NC2CCCCC2)C1(C)C
InChIInChI=1S/C13H23N3O2S2/c1-13(2)10(20-12(19)15(13)3)16(18)11(17)14-9-7-5-4-6-8-9/h9-10,18H,4-8H2,1-3H3,(H,14,17)
InChIKeyXRNWNZXLMNEECB-UHFFFAOYSA-N
XLogP2.79
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-cyclohexyl-1-[(4S)-1,3-dicyclohexyl-5,5-dimethyl-2-oxoimidazolidin-4-yl]-1-hydroxyurea
CID 40634865
3-cyclohexyl-1-(3-cyclohexyl-5,5-dimethyl-2-oxo-1-propylimidazolidin-4-yl)-1-hydroxyurea
CID 3287982
3-cyclohexyl-1-hydroxy-1-[(4S)-3-[(Z)-(4-hydroxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea
CID 136773680
3-cyclohexyl-1-[(4R)-3-cyclohexyl-5,5-dimethyl-1-(3-methylbutyl)-2-oxoimidazolidin-4-yl]-1-hydroxyurea
CID 40634215
1-[3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-cyclohexyl-1-hydroxyurea
CID 135656185
3-cyclohexyl-1-cyclopropyl-1-(1-methylpiperidin-4-yl)urea
CID 110874782
3-cyclobutyl-1-hydroxy-1-methylurea
CID 130900785
S-methyl N-cyclohexylcarbamothioate
CID 3710575
acetic acid;3-cyclohexyl-1,1-dimethylurea;ethane
CID 142518956
N-cyclohexyl-6-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
CID 17034044
N-cyclohexyl-1-methylcyclopropane-1-carboxamide
CID 130162659
1-cyclohexyl-3-[(1-methylcyclobutyl)methyl]urea
CID 103735099

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-hydroxy-1-(3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl)urea?
The IUPAC name of 3-cyclohexyl-1-hydroxy-1-(3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl)urea (CID 666634) is 3-cyclohexyl-1-hydroxy-1-(3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl)urea.
What is the SMILES notation for 3-cyclohexyl-1-hydroxy-1-(3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl)urea?
The canonical SMILES for 3-cyclohexyl-1-hydroxy-1-(3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl)urea is CN1C(=S)SC(N(O)C(=O)NC2CCCCC2)C1(C)C.
What is the InChIKey of 3-cyclohexyl-1-hydroxy-1-(3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl)urea?
The InChIKey is XRNWNZXLMNEECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S2/c1-13(2)10(20-12(19)15(13)3)16(18)11(17)14-9-7-5-4-6-8-9/h9-10,18H,4-8H2,1-3H3,(H,14,17).
What are the key properties of 3-cyclohexyl-1-hydroxy-1-(3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl)urea?
3-cyclohexyl-1-hydroxy-1-(3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl)urea has a molecular weight of 317.48 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-hydroxy-1-(3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl)urea is sourced from PubChem (CID 666634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).