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

C15H22N4O3S2 — CID 3989799

IUPAC3-butyl-1-[3-(furan-2-ylmethylideneamino)-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
SMILESCCCCNC(=O)N(O)C1N(N=Cc2ccco2)C(=S)SC1(C)C
InChIInChI=1S/C15H22N4O3S2/c1-4-5-8-16-13(20)19(21)12-15(2,3)24-14(23)18(12)17-10-11-7-6-9-22-11/h6-7,9-10,12,21H,4-5,8H2,1-3H3,(H,16,20)
InChIKeyIGMDTYYPULFMCG-UHFFFAOYSA-N
MW370.50 g/mol
LogP3.25
Rot. Bonds6

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

3-butyl-1-[3-(furan-2-ylmethylideneamino)-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea (PubChem CID 3989799) has the molecular formula C15H22N4O3S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 3-butyl-1-[3-(furan-2-ylmethylideneamino)-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea.

Molecular Properties

Compound Name3-butyl-1-[3-(furan-2-ylmethylideneamino)-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
PubChem CID3989799
Molecular FormulaC15H22N4O3S2
Molecular Weight370.50 g/mol
Exact Mass370.11
IUPAC Name3-butyl-1-[3-(furan-2-ylmethylideneamino)-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
SMILESCCCCNC(=O)N(O)C1N(N=Cc2ccco2)C(=S)SC1(C)C
InChIInChI=1S/C15H22N4O3S2/c1-4-5-8-16-13(20)19(21)12-15(2,3)24-14(23)18(12)17-10-11-7-6-9-22-11/h6-7,9-10,12,21H,4-5,8H2,1-3H3,(H,16,20)
InChIKeyIGMDTYYPULFMCG-UHFFFAOYSA-N
XLogP3.25
TPSA81.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(furan-2-ylmethylideneamino)-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea?
The IUPAC name of 3-butyl-1-[3-(furan-2-ylmethylideneamino)-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea (CID 3989799) is 3-butyl-1-[3-(furan-2-ylmethylideneamino)-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea.
What is the SMILES notation for 3-butyl-1-[3-(furan-2-ylmethylideneamino)-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea?
The canonical SMILES for 3-butyl-1-[3-(furan-2-ylmethylideneamino)-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea is CCCCNC(=O)N(O)C1N(N=Cc2ccco2)C(=S)SC1(C)C.
What is the InChIKey of 3-butyl-1-[3-(furan-2-ylmethylideneamino)-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea?
The InChIKey is IGMDTYYPULFMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3S2/c1-4-5-8-16-13(20)19(21)12-15(2,3)24-14(23)18(12)17-10-11-7-6-9-22-11/h6-7,9-10,12,21H,4-5,8H2,1-3H3,(H,16,20).
What are the key properties of 3-butyl-1-[3-(furan-2-ylmethylideneamino)-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea?
3-butyl-1-[3-(furan-2-ylmethylideneamino)-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea has a molecular weight of 370.50 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[3-(furan-2-ylmethylideneamino)-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea is sourced from PubChem (CID 3989799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).