3-[5-(3,3-dihydroxypropylsulfanyl)-1,3-thiazol-2-yl]-1-(3-methylbutyl)-1-(4-methylcyclohexyl)urea

C19H33N3O3S2 — CID 149268887

IUPAC3-[5-(3,3-dihydroxypropylsulfanyl)-1,3-thiazol-2-yl]-1-(3-methylbutyl)-1-(4-methylcyclohexyl)urea
SMILESCC(C)CCN(C(=O)Nc1ncc(SCCC(O)O)s1)C1CCC(C)CC1
InChIInChI=1S/C19H33N3O3S2/c1-13(2)8-10-22(15-6-4-14(3)5-7-15)19(25)21-18-20-12-17(27-18)26-11-9-16(23)24/h12-16,23-24H,4-11H2,1-3H3,(H,20,21,25)
InChIKeyXQRFRIGWLWURHY-UHFFFAOYSA-N
MW415.63 g/mol
LogP4.39
Rot. Bonds9

About 3-[5-(3,3-dihydroxypropylsulfanyl)-1,3-thiazol-2-yl]-1-(3-methylbutyl)-1-(4-methylcyclohexyl)urea

3-[5-(3,3-dihydroxypropylsulfanyl)-1,3-thiazol-2-yl]-1-(3-methylbutyl)-1-(4-methylcyclohexyl)urea (PubChem CID 149268887) has the molecular formula C19H33N3O3S2 and a molecular weight of 415.63 g/mol. Its IUPAC name is 3-[5-(3,3-dihydroxypropylsulfanyl)-1,3-thiazol-2-yl]-1-(3-methylbutyl)-1-(4-methylcyclohexyl)urea.

Molecular Properties

Compound Name3-[5-(3,3-dihydroxypropylsulfanyl)-1,3-thiazol-2-yl]-1-(3-methylbutyl)-1-(4-methylcyclohexyl)urea
PubChem CID149268887
Molecular FormulaC19H33N3O3S2
Molecular Weight415.63 g/mol
Exact Mass415.20
IUPAC Name3-[5-(3,3-dihydroxypropylsulfanyl)-1,3-thiazol-2-yl]-1-(3-methylbutyl)-1-(4-methylcyclohexyl)urea
SMILESCC(C)CCN(C(=O)Nc1ncc(SCCC(O)O)s1)C1CCC(C)CC1
InChIInChI=1S/C19H33N3O3S2/c1-13(2)8-10-22(15-6-4-14(3)5-7-15)19(25)21-18-20-12-17(27-18)26-11-9-16(23)24/h12-16,23-24H,4-11H2,1-3H3,(H,20,21,25)
InChIKeyXQRFRIGWLWURHY-UHFFFAOYSA-N
XLogP4.39
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.63
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,3-dihydroxypropylsulfanyl)-1,3-thiazol-2-yl]-1-(3-methylbutyl)-1-(4-methylcyclohexyl)urea?
The IUPAC name of 3-[5-(3,3-dihydroxypropylsulfanyl)-1,3-thiazol-2-yl]-1-(3-methylbutyl)-1-(4-methylcyclohexyl)urea (CID 149268887) is 3-[5-(3,3-dihydroxypropylsulfanyl)-1,3-thiazol-2-yl]-1-(3-methylbutyl)-1-(4-methylcyclohexyl)urea.
What is the SMILES notation for 3-[5-(3,3-dihydroxypropylsulfanyl)-1,3-thiazol-2-yl]-1-(3-methylbutyl)-1-(4-methylcyclohexyl)urea?
The canonical SMILES for 3-[5-(3,3-dihydroxypropylsulfanyl)-1,3-thiazol-2-yl]-1-(3-methylbutyl)-1-(4-methylcyclohexyl)urea is CC(C)CCN(C(=O)Nc1ncc(SCCC(O)O)s1)C1CCC(C)CC1.
What is the InChIKey of 3-[5-(3,3-dihydroxypropylsulfanyl)-1,3-thiazol-2-yl]-1-(3-methylbutyl)-1-(4-methylcyclohexyl)urea?
The InChIKey is XQRFRIGWLWURHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O3S2/c1-13(2)8-10-22(15-6-4-14(3)5-7-15)19(25)21-18-20-12-17(27-18)26-11-9-16(23)24/h12-16,23-24H,4-11H2,1-3H3,(H,20,21,25).
What are the key properties of 3-[5-(3,3-dihydroxypropylsulfanyl)-1,3-thiazol-2-yl]-1-(3-methylbutyl)-1-(4-methylcyclohexyl)urea?
3-[5-(3,3-dihydroxypropylsulfanyl)-1,3-thiazol-2-yl]-1-(3-methylbutyl)-1-(4-methylcyclohexyl)urea has a molecular weight of 415.63 g/mol, XLogP of 4.39, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,3-dihydroxypropylsulfanyl)-1,3-thiazol-2-yl]-1-(3-methylbutyl)-1-(4-methylcyclohexyl)urea is sourced from PubChem (CID 149268887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).