3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]benzenecarbothioamide

C14H18N4S2 — CID 65272272

IUPAC3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]benzenecarbothioamide
SMILESCN(c1cccc(C(N)=S)c1)c1nc(C(C)(C)C)ns1
InChIInChI=1S/C14H18N4S2/c1-14(2,3)12-16-13(20-17-12)18(4)10-7-5-6-9(8-10)11(15)19/h5-8H,1-4H3,(H2,15,19)
InChIKeyBDENMYFGALSWIU-UHFFFAOYSA-N
MW306.46 g/mol
LogP3.24
Rot. Bonds3

About 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]benzenecarbothioamide

3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]benzenecarbothioamide (PubChem CID 65272272) has the molecular formula C14H18N4S2 and a molecular weight of 306.46 g/mol. Its IUPAC name is 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]benzenecarbothioamide
PubChem CID65272272
Molecular FormulaC14H18N4S2
Molecular Weight306.46 g/mol
Exact Mass306.10
IUPAC Name3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]benzenecarbothioamide
SMILESCN(c1cccc(C(N)=S)c1)c1nc(C(C)(C)C)ns1
InChIInChI=1S/C14H18N4S2/c1-14(2,3)12-16-13(20-17-12)18(4)10-7-5-6-9(8-10)11(15)19/h5-8H,1-4H3,(H2,15,19)
InChIKeyBDENMYFGALSWIU-UHFFFAOYSA-N
XLogP3.24
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]benzenecarbothioamide 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 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]benzenecarbothioamide?
The IUPAC name of 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]benzenecarbothioamide (CID 65272272) is 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]benzenecarbothioamide.
What is the SMILES notation for 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]benzenecarbothioamide?
The canonical SMILES for 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]benzenecarbothioamide is CN(c1cccc(C(N)=S)c1)c1nc(C(C)(C)C)ns1.
What is the InChIKey of 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]benzenecarbothioamide?
The InChIKey is BDENMYFGALSWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S2/c1-14(2,3)12-16-13(20-17-12)18(4)10-7-5-6-9(8-10)11(15)19/h5-8H,1-4H3,(H2,15,19).
What are the key properties of 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]benzenecarbothioamide?
3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]benzenecarbothioamide has a molecular weight of 306.46 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]benzenecarbothioamide is sourced from PubChem (CID 65272272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).