1-[(5R)-3,5-dimethyl-1,3-thiazolidin-2-ylidene]-3-phenylthiourea

C12H15N3S2 — CID 749063

IUPAC1-[(5R)-3,5-dimethyl-1,3-thiazolidin-2-ylidene]-3-phenylthiourea
SMILESC[C@@H]1CN(C)C(=NC(=S)Nc2ccccc2)S1
InChIInChI=1S/C12H15N3S2/c1-9-8-15(2)12(17-9)14-11(16)13-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,16)/t9-/m1/s1
InChIKeyKCFKNXFAMDRFON-SECBINFHSA-N
MW265.41 g/mol
LogP2.81
Rot. Bonds1

About 1-[(5R)-3,5-dimethyl-1,3-thiazolidin-2-ylidene]-3-phenylthiourea

1-[(5R)-3,5-dimethyl-1,3-thiazolidin-2-ylidene]-3-phenylthiourea (PubChem CID 749063) has the molecular formula C12H15N3S2 and a molecular weight of 265.41 g/mol. Its IUPAC name is 1-[(5R)-3,5-dimethyl-1,3-thiazolidin-2-ylidene]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(5R)-3,5-dimethyl-1,3-thiazolidin-2-ylidene]-3-phenylthiourea
PubChem CID749063
Molecular FormulaC12H15N3S2
Molecular Weight265.41 g/mol
Exact Mass265.07
IUPAC Name1-[(5R)-3,5-dimethyl-1,3-thiazolidin-2-ylidene]-3-phenylthiourea
SMILESC[C@@H]1CN(C)C(=NC(=S)Nc2ccccc2)S1
InChIInChI=1S/C12H15N3S2/c1-9-8-15(2)12(17-9)14-11(16)13-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,16)/t9-/m1/s1
InChIKeyKCFKNXFAMDRFON-SECBINFHSA-N
XLogP2.81
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dimethyl-1,3-thiazolidin-2-ylidene)-3-phenylthiourea
CID 3310757
(1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-phenylthiourea
CID 88785803
(1E)-1-(3,4-dimethyl-1,3-thiazol-2-ylidene)-3-phenylthiourea
CID 5400558
1-(1-hydroxy-4-pyridinylidene)-3-phenylthiourea
CID 134114156
(1Z)-1-(4-methyl-3-propyl-1,3-thiazol-2-ylidene)-3-phenylthiourea
CID 6341421
(1Z)-1-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)-3-phenylthiourea
CID 6339644
1-(4-chlorophenyl)-3-(1,3-dimethylbenzimidazol-2-ylidene)thiourea
CID 20521438
N-(3-chlorophenyl)-2-cycloheptylimino-5-methyl-1,3-thiazolidine-3-carbothioamide
CID 12784215
(1E)-1-(5-oxo-1-phenylpyrazolidin-3-ylidene)-3-phenylthiourea
CID 135437500
(2E)-N-(3-chlorophenyl)-5-methyl-2-morpholin-4-ylimino-1,3-thiazolidine-3-carbothioamide
CID 20570157
N-(3-chlorophenyl)-5-methyl-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidine-3-carbothioamide
CID 12784223
3-methyl-N-phenyl-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 115612180

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-3,5-dimethyl-1,3-thiazolidin-2-ylidene]-3-phenylthiourea?
The IUPAC name of 1-[(5R)-3,5-dimethyl-1,3-thiazolidin-2-ylidene]-3-phenylthiourea (CID 749063) is 1-[(5R)-3,5-dimethyl-1,3-thiazolidin-2-ylidene]-3-phenylthiourea.
What is the SMILES notation for 1-[(5R)-3,5-dimethyl-1,3-thiazolidin-2-ylidene]-3-phenylthiourea?
The canonical SMILES for 1-[(5R)-3,5-dimethyl-1,3-thiazolidin-2-ylidene]-3-phenylthiourea is C[C@@H]1CN(C)C(=NC(=S)Nc2ccccc2)S1.
What is the InChIKey of 1-[(5R)-3,5-dimethyl-1,3-thiazolidin-2-ylidene]-3-phenylthiourea?
The InChIKey is KCFKNXFAMDRFON-SECBINFHSA-N. The full InChI is InChI=1S/C12H15N3S2/c1-9-8-15(2)12(17-9)14-11(16)13-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,16)/t9-/m1/s1.
What are the key properties of 1-[(5R)-3,5-dimethyl-1,3-thiazolidin-2-ylidene]-3-phenylthiourea?
1-[(5R)-3,5-dimethyl-1,3-thiazolidin-2-ylidene]-3-phenylthiourea has a molecular weight of 265.41 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-3,5-dimethyl-1,3-thiazolidin-2-ylidene]-3-phenylthiourea is sourced from PubChem (CID 749063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).