3-butyl-1-[3-[(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea

C17H23FN4O2S2 — CID 3728440

IUPAC3-butyl-1-[3-[(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
SMILESCCCCNC(=O)N(O)C1N(N=Cc2ccccc2F)C(=S)SC1(C)C
InChIInChI=1S/C17H23FN4O2S2/c1-4-5-10-19-15(23)22(24)14-17(2,3)26-16(25)21(14)20-11-12-8-6-7-9-13(12)18/h6-9,11,14,24H,4-5,10H2,1-3H3,(H,19,23)
InChIKeyLPUCBTOGWHABAG-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.80
Rot. Bonds6

About 3-butyl-1-[3-[(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea

3-butyl-1-[3-[(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea (PubChem CID 3728440) has the molecular formula C17H23FN4O2S2 and a molecular weight of 398.53 g/mol. Its IUPAC name is 3-butyl-1-[3-[(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea.

Molecular Properties

Compound Name3-butyl-1-[3-[(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
PubChem CID3728440
Molecular FormulaC17H23FN4O2S2
Molecular Weight398.53 g/mol
Exact Mass398.12
IUPAC Name3-butyl-1-[3-[(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
SMILESCCCCNC(=O)N(O)C1N(N=Cc2ccccc2F)C(=S)SC1(C)C
InChIInChI=1S/C17H23FN4O2S2/c1-4-5-10-19-15(23)22(24)14-17(2,3)26-16(25)21(14)20-11-12-8-6-7-9-13(12)18/h6-9,11,14,24H,4-5,10H2,1-3H3,(H,19,23)
InChIKeyLPUCBTOGWHABAG-UHFFFAOYSA-N
XLogP3.80
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.80
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': '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-butyl-1-[3-[(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea?
The IUPAC name of 3-butyl-1-[3-[(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea (CID 3728440) is 3-butyl-1-[3-[(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea.
What is the SMILES notation for 3-butyl-1-[3-[(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea?
The canonical SMILES for 3-butyl-1-[3-[(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea is CCCCNC(=O)N(O)C1N(N=Cc2ccccc2F)C(=S)SC1(C)C.
What is the InChIKey of 3-butyl-1-[3-[(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea?
The InChIKey is LPUCBTOGWHABAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O2S2/c1-4-5-10-19-15(23)22(24)14-17(2,3)26-16(25)21(14)20-11-12-8-6-7-9-13(12)18/h6-9,11,14,24H,4-5,10H2,1-3H3,(H,19,23).
What are the key properties of 3-butyl-1-[3-[(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea?
3-butyl-1-[3-[(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea has a molecular weight of 398.53 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[3-[(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea is sourced from PubChem (CID 3728440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).