tert-butyl N-[3-(1,2,4-thiadiazol-5-ylamino)propyl]carbamate

C10H18N4O2S — CID 115777406

IUPACtert-butyl N-[3-(1,2,4-thiadiazol-5-ylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ncns1
InChIInChI=1S/C10H18N4O2S/c1-10(2,3)16-9(15)12-6-4-5-11-8-13-7-14-17-8/h7H,4-6H2,1-3H3,(H,12,15)(H,11,13,14)
InChIKeyZDBLRSNEWPECDZ-UHFFFAOYSA-N
MW258.35 g/mol
LogP1.86
Rot. Bonds5

About tert-butyl N-[3-(1,2,4-thiadiazol-5-ylamino)propyl]carbamate

tert-butyl N-[3-(1,2,4-thiadiazol-5-ylamino)propyl]carbamate (PubChem CID 115777406) has the molecular formula C10H18N4O2S and a molecular weight of 258.35 g/mol. Its IUPAC name is tert-butyl N-[3-(1,2,4-thiadiazol-5-ylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(1,2,4-thiadiazol-5-ylamino)propyl]carbamate
PubChem CID115777406
Molecular FormulaC10H18N4O2S
Molecular Weight258.35 g/mol
Exact Mass258.12
IUPAC Nametert-butyl N-[3-(1,2,4-thiadiazol-5-ylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ncns1
InChIInChI=1S/C10H18N4O2S/c1-10(2,3)16-9(15)12-6-4-5-11-8-13-7-14-17-8/h7H,4-6H2,1-3H3,(H,12,15)(H,11,13,14)
InChIKeyZDBLRSNEWPECDZ-UHFFFAOYSA-N
XLogP1.86
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[(5-iodopyrimidin-2-yl)amino]propyl]carbamate
CID 104843546
tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate
CID 107095376
tert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate
CID 115619288
tert-butyl N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propyl]carbamate
CID 115611755
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-[2-(1,3-thiazol-2-ylamino)ethyl]carbamate
CID 115595638
tert-butyl N-[3-(2,1-benzothiazol-3-ylamino)propyl]carbamate
CID 115613159
tert-butyl N-[3-[(4-methyl-3-oxopyrazin-2-yl)amino]propyl]carbamate
CID 115657447
tert-butyl N-[3-[(5-amino-6-propoxypyrimidin-4-yl)amino]propyl]carbamate
CID 104932840
tert-butyl N-[3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propyl]carbamate
CID 103880078
5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridine-2-carboxylic acid
CID 114518085
tert-butyl N-[3-[(6-pentan-3-ylpyrimidin-4-yl)amino]propyl]carbamate
CID 126849670

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1,2,4-thiadiazol-5-ylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(1,2,4-thiadiazol-5-ylamino)propyl]carbamate (CID 115777406) is tert-butyl N-[3-(1,2,4-thiadiazol-5-ylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(1,2,4-thiadiazol-5-ylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(1,2,4-thiadiazol-5-ylamino)propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1ncns1.
What is the InChIKey of tert-butyl N-[3-(1,2,4-thiadiazol-5-ylamino)propyl]carbamate?
The InChIKey is ZDBLRSNEWPECDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S/c1-10(2,3)16-9(15)12-6-4-5-11-8-13-7-14-17-8/h7H,4-6H2,1-3H3,(H,12,15)(H,11,13,14).
What are the key properties of tert-butyl N-[3-(1,2,4-thiadiazol-5-ylamino)propyl]carbamate?
tert-butyl N-[3-(1,2,4-thiadiazol-5-ylamino)propyl]carbamate has a molecular weight of 258.35 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(1,2,4-thiadiazol-5-ylamino)propyl]carbamate is sourced from PubChem (CID 115777406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).