1-[(4R)-3-butyl-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-naphthalen-1-ylurea

C20H25N3O2S2 — CID 7361041

IUPAC1-[(4R)-3-butyl-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-naphthalen-1-ylurea
SMILESCCCCN1C(=S)SC(C)(C)[C@H]1N(O)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C20H25N3O2S2/c1-4-5-13-22-17(20(2,3)27-19(22)26)23(25)18(24)21-16-12-8-10-14-9-6-7-11-15(14)16/h6-12,17,25H,4-5,13H2,1-3H3,(H,21,24)/t17-/m1/s1
InChIKeyTUFSRHQSEXGCFO-QGZVFWFLSA-N
MW403.57 g/mol
LogP5.30
Rot. Bonds5

About 1-[(4R)-3-butyl-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-naphthalen-1-ylurea

1-[(4R)-3-butyl-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-naphthalen-1-ylurea (PubChem CID 7361041) has the molecular formula C20H25N3O2S2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 1-[(4R)-3-butyl-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-[(4R)-3-butyl-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-naphthalen-1-ylurea
PubChem CID7361041
Molecular FormulaC20H25N3O2S2
Molecular Weight403.57 g/mol
Exact Mass403.14
IUPAC Name1-[(4R)-3-butyl-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-naphthalen-1-ylurea
SMILESCCCCN1C(=S)SC(C)(C)[C@H]1N(O)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C20H25N3O2S2/c1-4-5-13-22-17(20(2,3)27-19(22)26)23(25)18(24)21-16-12-8-10-14-9-6-7-11-15(14)16/h6-12,17,25H,4-5,13H2,1-3H3,(H,21,24)/t17-/m1/s1
InChIKeyTUFSRHQSEXGCFO-QGZVFWFLSA-N
XLogP5.30
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(4R)-3-butyl-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-naphthalen-1-ylurea?
The IUPAC name of 1-[(4R)-3-butyl-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-naphthalen-1-ylurea (CID 7361041) is 1-[(4R)-3-butyl-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-[(4R)-3-butyl-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-naphthalen-1-ylurea?
The canonical SMILES for 1-[(4R)-3-butyl-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-naphthalen-1-ylurea is CCCCN1C(=S)SC(C)(C)[C@H]1N(O)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of 1-[(4R)-3-butyl-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-naphthalen-1-ylurea?
The InChIKey is TUFSRHQSEXGCFO-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25N3O2S2/c1-4-5-13-22-17(20(2,3)27-19(22)26)23(25)18(24)21-16-12-8-10-14-9-6-7-11-15(14)16/h6-12,17,25H,4-5,13H2,1-3H3,(H,21,24)/t17-/m1/s1.
What are the key properties of 1-[(4R)-3-butyl-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-naphthalen-1-ylurea?
1-[(4R)-3-butyl-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-naphthalen-1-ylurea has a molecular weight of 403.57 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-3-butyl-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-naphthalen-1-ylurea is sourced from PubChem (CID 7361041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).