tert-butyl N-[(4-carbamothioyl-1,3-thiazol-2-yl)methyl]carbamate

C10H15N3O2S2 — CID 101050900

IUPACtert-butyl N-[(4-carbamothioyl-1,3-thiazol-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc(C(N)=S)cs1
InChIInChI=1S/C10H15N3O2S2/c1-10(2,3)15-9(14)12-4-7-13-6(5-17-7)8(11)16/h5H,4H2,1-3H3,(H2,11,16)(H,12,14)
InChIKeyAQQCPIJDNPUTHG-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.80
Rot. Bonds3

About tert-butyl N-[(4-carbamothioyl-1,3-thiazol-2-yl)methyl]carbamate

tert-butyl N-[(4-carbamothioyl-1,3-thiazol-2-yl)methyl]carbamate (PubChem CID 101050900) has the molecular formula C10H15N3O2S2 and a molecular weight of 273.38 g/mol. Its IUPAC name is tert-butyl N-[(4-carbamothioyl-1,3-thiazol-2-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-carbamothioyl-1,3-thiazol-2-yl)methyl]carbamate
PubChem CID101050900
Molecular FormulaC10H15N3O2S2
Molecular Weight273.38 g/mol
Exact Mass273.06
IUPAC Nametert-butyl N-[(4-carbamothioyl-1,3-thiazol-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc(C(N)=S)cs1
InChIInChI=1S/C10H15N3O2S2/c1-10(2,3)15-9(14)12-4-7-13-6(5-17-7)8(11)16/h5H,4H2,1-3H3,(H2,11,16)(H,12,14)
InChIKeyAQQCPIJDNPUTHG-UHFFFAOYSA-N
XLogP1.80
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(4-carbamothioyl-1,3-thiazol-2-yl)methyl]carbamate 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 tert-butyl N-[(4-carbamothioyl-1,3-thiazol-2-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-carbamothioyl-1,3-thiazol-2-yl)methyl]carbamate (CID 101050900) is tert-butyl N-[(4-carbamothioyl-1,3-thiazol-2-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-carbamothioyl-1,3-thiazol-2-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-carbamothioyl-1,3-thiazol-2-yl)methyl]carbamate is CC(C)(C)OC(=O)NCc1nc(C(N)=S)cs1.
What is the InChIKey of tert-butyl N-[(4-carbamothioyl-1,3-thiazol-2-yl)methyl]carbamate?
The InChIKey is AQQCPIJDNPUTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2S2/c1-10(2,3)15-9(14)12-4-7-13-6(5-17-7)8(11)16/h5H,4H2,1-3H3,(H2,11,16)(H,12,14).
What are the key properties of tert-butyl N-[(4-carbamothioyl-1,3-thiazol-2-yl)methyl]carbamate?
tert-butyl N-[(4-carbamothioyl-1,3-thiazol-2-yl)methyl]carbamate has a molecular weight of 273.38 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-carbamothioyl-1,3-thiazol-2-yl)methyl]carbamate is sourced from PubChem (CID 101050900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).