1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea

C15H20N4O2S2 — CID 7360949

IUPAC1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea
SMILESCNC(=O)N(O)[C@H]1N(/N=C\c2ccc(C)cc2)C(=S)SC1(C)C
InChIInChI=1S/C15H20N4O2S2/c1-10-5-7-11(8-6-10)9-17-18-12(19(21)13(20)16-4)15(2,3)23-14(18)22/h5-9,12,21H,1-4H3,(H,16,20)/b17-9-/t12-/m1/s1
InChIKeyNZDHVUOGMNUXDO-AXIYWZQUSA-N
MW352.49 g/mol
LogP2.80
Rot. Bonds3

About 1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea

1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea (PubChem CID 7360949) has the molecular formula C15H20N4O2S2 and a molecular weight of 352.49 g/mol. Its IUPAC name is 1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea.

Molecular Properties

Compound Name1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea
PubChem CID7360949
Molecular FormulaC15H20N4O2S2
Molecular Weight352.49 g/mol
Exact Mass352.10
IUPAC Name1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea
SMILESCNC(=O)N(O)[C@H]1N(/N=C\c2ccc(C)cc2)C(=S)SC1(C)C
InChIInChI=1S/C15H20N4O2S2/c1-10-5-7-11(8-6-10)9-17-18-12(19(21)13(20)16-4)15(2,3)23-14(18)22/h5-9,12,21H,1-4H3,(H,16,20)/b17-9-/t12-/m1/s1
InChIKeyNZDHVUOGMNUXDO-AXIYWZQUSA-N
XLogP2.80
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea?
The IUPAC name of 1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea (CID 7360949) is 1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea.
What is the SMILES notation for 1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea?
The canonical SMILES for 1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea is CNC(=O)N(O)[C@H]1N(/N=C\c2ccc(C)cc2)C(=S)SC1(C)C.
What is the InChIKey of 1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea?
The InChIKey is NZDHVUOGMNUXDO-AXIYWZQUSA-N. The full InChI is InChI=1S/C15H20N4O2S2/c1-10-5-7-11(8-6-10)9-17-18-12(19(21)13(20)16-4)15(2,3)23-14(18)22/h5-9,12,21H,1-4H3,(H,16,20)/b17-9-/t12-/m1/s1.
What are the key properties of 1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea?
1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea has a molecular weight of 352.49 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea is sourced from PubChem (CID 7360949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).