1-(2-phenylethyl)-3-(1,3,4-thiadiazol-2-yl)thiourea

C11H12N4S2 — CID 3001116

IUPAC1-(2-phenylethyl)-3-(1,3,4-thiadiazol-2-yl)thiourea
SMILESS=C(NCCc1ccccc1)Nc1nncs1
InChIInChI=1S/C11H12N4S2/c16-10(14-11-15-13-8-17-11)12-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,12,14,15,16)
InChIKeyCKSSUWZTRWMHOY-UHFFFAOYSA-N
MW264.38 g/mol
LogP2.07
Rot. Bonds4

About 1-(2-phenylethyl)-3-(1,3,4-thiadiazol-2-yl)thiourea

1-(2-phenylethyl)-3-(1,3,4-thiadiazol-2-yl)thiourea (PubChem CID 3001116) has the molecular formula C11H12N4S2 and a molecular weight of 264.38 g/mol. Its IUPAC name is 1-(2-phenylethyl)-3-(1,3,4-thiadiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-(2-phenylethyl)-3-(1,3,4-thiadiazol-2-yl)thiourea
PubChem CID3001116
Molecular FormulaC11H12N4S2
Molecular Weight264.38 g/mol
Exact Mass264.05
IUPAC Name1-(2-phenylethyl)-3-(1,3,4-thiadiazol-2-yl)thiourea
SMILESS=C(NCCc1ccccc1)Nc1nncs1
InChIInChI=1S/C11H12N4S2/c16-10(14-11-15-13-8-17-11)12-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,12,14,15,16)
InChIKeyCKSSUWZTRWMHOY-UHFFFAOYSA-N
XLogP2.07
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-phenylethyl)-3-(1,3,4-thiadiazol-2-yl)thiourea with MolForge

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

Launch Full Analysis

Related Compounds

1-(2,6-difluorophenyl)-N,N'-bis(1,3,4-thiadiazol-2-yl)methanediamine
CID 356527
N-(2-phenylethyl)thiatriazol-5-amine
CID 2809693
1-Benzyl-3-[1,3,4]thiadiazol-2-yl-urea
CID 10823585
5-Benzylamino-1,3,4-thiadiazol
CID 13514297
1-(3-fluorophenyl)-N,N'-bis(1,3,4-thiadiazol-2-yl)methanediamine
CID 343599
1-(4-fluorophenyl)-N,N'-bis(1,3,4-thiadiazol-2-yl)methanediamine
CID 343600
1,4-Thiadiazole-2-amine, (2,5-difluorophenyl)methylenebis-
CID 356654
1-(2-fluorophenyl)-N,N'-bis(1,3,4-thiadiazol-2-yl)methanediamine
CID 341771
1-(3,4-difluorophenyl)-N,N'-bis(1,3,4-thiadiazol-2-yl)methanediamine
CID 355765
1-(2,4-difluorophenyl)-N,N'-bis(1,3,4-thiadiazol-2-yl)methanediamine
CID 356525
1-(2,3-difluorophenyl)-N,N'-bis(1,3,4-thiadiazol-2-yl)methanediamine
CID 357371
1-Phenethyl-3-(1,3,4-thiadiazol-2-yl)urea
CID 482069

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-3-(1,3,4-thiadiazol-2-yl)thiourea?
The IUPAC name of 1-(2-phenylethyl)-3-(1,3,4-thiadiazol-2-yl)thiourea (CID 3001116) is 1-(2-phenylethyl)-3-(1,3,4-thiadiazol-2-yl)thiourea.
What is the SMILES notation for 1-(2-phenylethyl)-3-(1,3,4-thiadiazol-2-yl)thiourea?
The canonical SMILES for 1-(2-phenylethyl)-3-(1,3,4-thiadiazol-2-yl)thiourea is S=C(NCCc1ccccc1)Nc1nncs1.
What is the InChIKey of 1-(2-phenylethyl)-3-(1,3,4-thiadiazol-2-yl)thiourea?
The InChIKey is CKSSUWZTRWMHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S2/c16-10(14-11-15-13-8-17-11)12-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,12,14,15,16).
What are the key properties of 1-(2-phenylethyl)-3-(1,3,4-thiadiazol-2-yl)thiourea?
1-(2-phenylethyl)-3-(1,3,4-thiadiazol-2-yl)thiourea has a molecular weight of 264.38 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-3-(1,3,4-thiadiazol-2-yl)thiourea is sourced from PubChem (CID 3001116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).