1-hydroxy-1-methyl-3-[2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)sulfanyl]ethyl]urea

C14H19N3O2S2 — CID 15005976

IUPAC1-hydroxy-1-methyl-3-[2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)sulfanyl]ethyl]urea
SMILESCC(C)c1ccc2nc(SCCNC(=O)N(C)O)sc2c1
InChIInChI=1S/C14H19N3O2S2/c1-9(2)10-4-5-11-12(8-10)21-14(16-11)20-7-6-15-13(18)17(3)19/h4-5,8-9,19H,6-7H2,1-3H3,(H,15,18)
InChIKeyIOVMZSXGLGLOEK-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.54
Rot. Bonds5

About 1-hydroxy-1-methyl-3-[2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)sulfanyl]ethyl]urea

1-hydroxy-1-methyl-3-[2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)sulfanyl]ethyl]urea (PubChem CID 15005976) has the molecular formula C14H19N3O2S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is 1-hydroxy-1-methyl-3-[2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)sulfanyl]ethyl]urea.

Molecular Properties

Compound Name1-hydroxy-1-methyl-3-[2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)sulfanyl]ethyl]urea
PubChem CID15005976
Molecular FormulaC14H19N3O2S2
Molecular Weight325.46 g/mol
Exact Mass325.09
IUPAC Name1-hydroxy-1-methyl-3-[2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)sulfanyl]ethyl]urea
SMILESCC(C)c1ccc2nc(SCCNC(=O)N(C)O)sc2c1
InChIInChI=1S/C14H19N3O2S2/c1-9(2)10-4-5-11-12(8-10)21-14(16-11)20-7-6-15-13(18)17(3)19/h4-5,8-9,19H,6-7H2,1-3H3,(H,15,18)
InChIKeyIOVMZSXGLGLOEK-UHFFFAOYSA-N
XLogP3.54
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-methyl-3-[2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)sulfanyl]ethyl]urea?
The IUPAC name of 1-hydroxy-1-methyl-3-[2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)sulfanyl]ethyl]urea (CID 15005976) is 1-hydroxy-1-methyl-3-[2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)sulfanyl]ethyl]urea.
What is the SMILES notation for 1-hydroxy-1-methyl-3-[2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)sulfanyl]ethyl]urea?
The canonical SMILES for 1-hydroxy-1-methyl-3-[2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)sulfanyl]ethyl]urea is CC(C)c1ccc2nc(SCCNC(=O)N(C)O)sc2c1.
What is the InChIKey of 1-hydroxy-1-methyl-3-[2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)sulfanyl]ethyl]urea?
The InChIKey is IOVMZSXGLGLOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S2/c1-9(2)10-4-5-11-12(8-10)21-14(16-11)20-7-6-15-13(18)17(3)19/h4-5,8-9,19H,6-7H2,1-3H3,(H,15,18).
What are the key properties of 1-hydroxy-1-methyl-3-[2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)sulfanyl]ethyl]urea?
1-hydroxy-1-methyl-3-[2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)sulfanyl]ethyl]urea has a molecular weight of 325.46 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-methyl-3-[2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)sulfanyl]ethyl]urea is sourced from PubChem (CID 15005976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).