1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-methylthiolan-2-yl)methyl]urea

C14H24N4O2S — CID 71920100

IUPAC1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-methylthiolan-2-yl)methyl]urea
SMILESCC1(CNC(=O)NCc2noc(C(C)(C)C)n2)CCCS1
InChIInChI=1S/C14H24N4O2S/c1-13(2,3)11-17-10(18-20-11)8-15-12(19)16-9-14(4)6-5-7-21-14/h5-9H2,1-4H3,(H2,15,16,19)
InChIKeyNVAUTIMRCBYGRP-UHFFFAOYSA-N
MW312.44 g/mol
LogP2.45
Rot. Bonds4

About 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-methylthiolan-2-yl)methyl]urea

1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-methylthiolan-2-yl)methyl]urea (PubChem CID 71920100) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-methylthiolan-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-methylthiolan-2-yl)methyl]urea
PubChem CID71920100
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Name1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-methylthiolan-2-yl)methyl]urea
SMILESCC1(CNC(=O)NCc2noc(C(C)(C)C)n2)CCCS1
InChIInChI=1S/C14H24N4O2S/c1-13(2,3)11-17-10(18-20-11)8-15-12(19)16-9-14(4)6-5-7-21-14/h5-9H2,1-4H3,(H2,15,16,19)
InChIKeyNVAUTIMRCBYGRP-UHFFFAOYSA-N
XLogP2.45
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-methylthiolan-2-yl)methyl]urea with MolForge

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Related Compounds

1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea
CID 115693906
1-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 107911772
1-(5-hydroxy-4,4-dimethylpentyl)-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea
CID 97090583
3-methyl-2-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]butanoic acid
CID 80744273
2-[4-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458793
1-cyclobutyl-3-[(2-methylthiolan-2-yl)methyl]urea
CID 115694325
methyl N-[(2-methylthiolan-2-yl)methyl]carbamate
CID 115694296
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea
CID 97090592
1-[(1R)-1-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea
CID 97089574
1-[(2-methylthiolan-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 81167261
(2S)-2-amino-3,3-dimethyl-N-[(2-methylthiolan-2-yl)methyl]butanamide;hydrochloride
CID 119809936
(4aR,8aS)-N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 99696233

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-methylthiolan-2-yl)methyl]urea?
The IUPAC name of 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-methylthiolan-2-yl)methyl]urea (CID 71920100) is 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-methylthiolan-2-yl)methyl]urea.
What is the SMILES notation for 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-methylthiolan-2-yl)methyl]urea?
The canonical SMILES for 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-methylthiolan-2-yl)methyl]urea is CC1(CNC(=O)NCc2noc(C(C)(C)C)n2)CCCS1.
What is the InChIKey of 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-methylthiolan-2-yl)methyl]urea?
The InChIKey is NVAUTIMRCBYGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-13(2,3)11-17-10(18-20-11)8-15-12(19)16-9-14(4)6-5-7-21-14/h5-9H2,1-4H3,(H2,15,16,19).
What are the key properties of 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-methylthiolan-2-yl)methyl]urea?
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-methylthiolan-2-yl)methyl]urea has a molecular weight of 312.44 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-methylthiolan-2-yl)methyl]urea is sourced from PubChem (CID 71920100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).