3-butyl-1-[3-[(2-chloro-6-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea

C17H22ClFN4O2S2 — CID 3845624

IUPAC3-butyl-1-[3-[(2-chloro-6-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
SMILESCCCCNC(=O)N(O)C1N(N=Cc2c(F)cccc2Cl)C(=S)SC1(C)C
InChIInChI=1S/C17H22ClFN4O2S2/c1-4-5-9-20-15(24)23(25)14-17(2,3)27-16(26)22(14)21-10-11-12(18)7-6-8-13(11)19/h6-8,10,14,25H,4-5,9H2,1-3H3,(H,20,24)
InChIKeyZUTGPWPIPLEPLX-UHFFFAOYSA-N
MW432.97 g/mol
LogP4.45
Rot. Bonds6

About 3-butyl-1-[3-[(2-chloro-6-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea

3-butyl-1-[3-[(2-chloro-6-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea (PubChem CID 3845624) has the molecular formula C17H22ClFN4O2S2 and a molecular weight of 432.97 g/mol. Its IUPAC name is 3-butyl-1-[3-[(2-chloro-6-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea.

Molecular Properties

Compound Name3-butyl-1-[3-[(2-chloro-6-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
PubChem CID3845624
Molecular FormulaC17H22ClFN4O2S2
Molecular Weight432.97 g/mol
Exact Mass432.09
IUPAC Name3-butyl-1-[3-[(2-chloro-6-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
SMILESCCCCNC(=O)N(O)C1N(N=Cc2c(F)cccc2Cl)C(=S)SC1(C)C
InChIInChI=1S/C17H22ClFN4O2S2/c1-4-5-9-20-15(24)23(25)14-17(2,3)27-16(26)22(14)21-10-11-12(18)7-6-8-13(11)19/h6-8,10,14,25H,4-5,9H2,1-3H3,(H,20,24)
InChIKeyZUTGPWPIPLEPLX-UHFFFAOYSA-N
XLogP4.45
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.97
LogP ≤ 54.45
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-chloro-6-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea?
The IUPAC name of 3-butyl-1-[3-[(2-chloro-6-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea (CID 3845624) is 3-butyl-1-[3-[(2-chloro-6-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-chloro-6-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea?
The canonical SMILES for 3-butyl-1-[3-[(2-chloro-6-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea is CCCCNC(=O)N(O)C1N(N=Cc2c(F)cccc2Cl)C(=S)SC1(C)C.
What is the InChIKey of 3-butyl-1-[3-[(2-chloro-6-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea?
The InChIKey is ZUTGPWPIPLEPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN4O2S2/c1-4-5-9-20-15(24)23(25)14-17(2,3)27-16(26)22(14)21-10-11-12(18)7-6-8-13(11)19/h6-8,10,14,25H,4-5,9H2,1-3H3,(H,20,24).
What are the key properties of 3-butyl-1-[3-[(2-chloro-6-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea?
3-butyl-1-[3-[(2-chloro-6-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea has a molecular weight of 432.97 g/mol, XLogP of 4.45, 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-chloro-6-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea is sourced from PubChem (CID 3845624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).