1-(3-amino-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-hydroxy-3-phenylurea

C12H16N4O2S2 — CID 2829496

IUPAC1-(3-amino-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-hydroxy-3-phenylurea
SMILESCC1(C)SC(=S)N(N)C1N(O)C(=O)Nc1ccccc1
InChIInChI=1S/C12H16N4O2S2/c1-12(2)9(15(13)11(19)20-12)16(18)10(17)14-8-6-4-3-5-7-8/h3-7,9,18H,13H2,1-2H3,(H,14,17)
InChIKeyQYJPENIAUFIBQN-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.22
Rot. Bonds2

About 1-(3-amino-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-hydroxy-3-phenylurea

1-(3-amino-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-hydroxy-3-phenylurea (PubChem CID 2829496) has the molecular formula C12H16N4O2S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 1-(3-amino-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-hydroxy-3-phenylurea.

Molecular Properties

Compound Name1-(3-amino-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-hydroxy-3-phenylurea
PubChem CID2829496
Molecular FormulaC12H16N4O2S2
Molecular Weight312.42 g/mol
Exact Mass312.07
IUPAC Name1-(3-amino-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-hydroxy-3-phenylurea
SMILESCC1(C)SC(=S)N(N)C1N(O)C(=O)Nc1ccccc1
InChIInChI=1S/C12H16N4O2S2/c1-12(2)9(15(13)11(19)20-12)16(18)10(17)14-8-6-4-3-5-7-8/h3-7,9,18H,13H2,1-2H3,(H,14,17)
InChIKeyQYJPENIAUFIBQN-UHFFFAOYSA-N
XLogP2.22
TPSA81.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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-(3-amino-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-hydroxy-3-phenylurea?
The IUPAC name of 1-(3-amino-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-hydroxy-3-phenylurea (CID 2829496) is 1-(3-amino-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-hydroxy-3-phenylurea.
What is the SMILES notation for 1-(3-amino-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-hydroxy-3-phenylurea?
The canonical SMILES for 1-(3-amino-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-hydroxy-3-phenylurea is CC1(C)SC(=S)N(N)C1N(O)C(=O)Nc1ccccc1.
What is the InChIKey of 1-(3-amino-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-hydroxy-3-phenylurea?
The InChIKey is QYJPENIAUFIBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S2/c1-12(2)9(15(13)11(19)20-12)16(18)10(17)14-8-6-4-3-5-7-8/h3-7,9,18H,13H2,1-2H3,(H,14,17).
What are the key properties of 1-(3-amino-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-hydroxy-3-phenylurea?
1-(3-amino-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-hydroxy-3-phenylurea has a molecular weight of 312.42 g/mol, XLogP of 2.22, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-hydroxy-3-phenylurea is sourced from PubChem (CID 2829496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).