[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea

C9H10N4S2 — CID 5407964

IUPAC[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea
SMILESCn1/c(=N\NC(N)=S)sc2ccccc21
InChIInChI=1S/C9H10N4S2/c1-13-6-4-2-3-5-7(6)15-9(13)12-11-8(10)14/h2-5H,1H3,(H3,10,11,14)/b12-9+
InChIKeyRVSMJVNXHSMKRF-FMIVXFBMSA-N
MW238.34 g/mol
LogP0.89
Rot. Bonds1

About [(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea

[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea (PubChem CID 5407964) has the molecular formula C9H10N4S2 and a molecular weight of 238.34 g/mol. Its IUPAC name is [(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea
PubChem CID5407964
Molecular FormulaC9H10N4S2
Molecular Weight238.34 g/mol
Exact Mass238.03
IUPAC Name[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea
SMILESCn1/c(=N\NC(N)=S)sc2ccccc21
InChIInChI=1S/C9H10N4S2/c1-13-6-4-2-3-5-7(6)15-9(13)12-11-8(10)14/h2-5H,1H3,(H3,10,11,14)/b12-9+
InChIKeyRVSMJVNXHSMKRF-FMIVXFBMSA-N
XLogP0.89
TPSA55.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.34
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E)-(3-methyl-1,3-benzothiazol-2-ylidene)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)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea?
The IUPAC name of [(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea (CID 5407964) is [(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea.
What is the SMILES notation for [(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea?
The canonical SMILES for [(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea is Cn1/c(=N\NC(N)=S)sc2ccccc21.
What is the InChIKey of [(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea?
The InChIKey is RVSMJVNXHSMKRF-FMIVXFBMSA-N. The full InChI is InChI=1S/C9H10N4S2/c1-13-6-4-2-3-5-7(6)15-9(13)12-11-8(10)14/h2-5H,1H3,(H3,10,11,14)/b12-9+.
What are the key properties of [(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea?
[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea has a molecular weight of 238.34 g/mol, XLogP of 0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea is sourced from PubChem (CID 5407964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).