[(E)-[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethylidene]amino]thiourea

C15H17N5S2 — CID 6340889

IUPAC[(E)-[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethylidene]amino]thiourea
SMILESCc1cc(C)nc(SC/C(=N/NC(N)=S)c2ccccc2)n1
InChIInChI=1S/C15H17N5S2/c1-10-8-11(2)18-15(17-10)22-9-13(19-20-14(16)21)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H3,16,20,21)/b19-13-
InChIKeyABXLETMRMBMFNJ-UYRXBGFRSA-N
MW331.47 g/mol
LogP2.42
Rot. Bonds5

About [(E)-[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethylidene]amino]thiourea

[(E)-[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethylidene]amino]thiourea (PubChem CID 6340889) has the molecular formula C15H17N5S2 and a molecular weight of 331.47 g/mol. Its IUPAC name is [(E)-[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethylidene]amino]thiourea
PubChem CID6340889
Molecular FormulaC15H17N5S2
Molecular Weight331.47 g/mol
Exact Mass331.09
IUPAC Name[(E)-[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethylidene]amino]thiourea
SMILESCc1cc(C)nc(SC/C(=N/NC(N)=S)c2ccccc2)n1
InChIInChI=1S/C15H17N5S2/c1-10-8-11(2)18-15(17-10)22-9-13(19-20-14(16)21)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H3,16,20,21)/b19-13-
InChIKeyABXLETMRMBMFNJ-UYRXBGFRSA-N
XLogP2.42
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(E)-[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethylidene]amino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethylidene]amino]thiourea?
The IUPAC name of [(E)-[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethylidene]amino]thiourea (CID 6340889) is [(E)-[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethylidene]amino]thiourea.
What is the SMILES notation for [(E)-[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethylidene]amino]thiourea?
The canonical SMILES for [(E)-[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethylidene]amino]thiourea is Cc1cc(C)nc(SC/C(=N/NC(N)=S)c2ccccc2)n1.
What is the InChIKey of [(E)-[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethylidene]amino]thiourea?
The InChIKey is ABXLETMRMBMFNJ-UYRXBGFRSA-N. The full InChI is InChI=1S/C15H17N5S2/c1-10-8-11(2)18-15(17-10)22-9-13(19-20-14(16)21)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H3,16,20,21)/b19-13-.
What are the key properties of [(E)-[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethylidene]amino]thiourea?
[(E)-[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethylidene]amino]thiourea has a molecular weight of 331.47 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylethylidene]amino]thiourea is sourced from PubChem (CID 6340889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).