N-[[3-(2,4,6-trimethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]piperazine-1-carbothioamide

C18H26N4OS — CID 57203002

IUPACN-[[3-(2,4,6-trimethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]piperazine-1-carbothioamide
SMILESCc1cc(C)c(C2=CC(CNC(=S)N3CCNCC3)ON2)c(C)c1
InChIInChI=1S/C18H26N4OS/c1-12-8-13(2)17(14(3)9-12)16-10-15(23-21-16)11-20-18(24)22-6-4-19-5-7-22/h8-10,15,19,21H,4-7,11H2,1-3H3,(H,20,24)
InChIKeyBBJMFMNPMACRCB-UHFFFAOYSA-N
MW346.50 g/mol
LogP1.64
Rot. Bonds3

About N-[[3-(2,4,6-trimethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]piperazine-1-carbothioamide

N-[[3-(2,4,6-trimethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]piperazine-1-carbothioamide (PubChem CID 57203002) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is N-[[3-(2,4,6-trimethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[[3-(2,4,6-trimethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]piperazine-1-carbothioamide
PubChem CID57203002
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC NameN-[[3-(2,4,6-trimethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]piperazine-1-carbothioamide
SMILESCc1cc(C)c(C2=CC(CNC(=S)N3CCNCC3)ON2)c(C)c1
InChIInChI=1S/C18H26N4OS/c1-12-8-13(2)17(14(3)9-12)16-10-15(23-21-16)11-20-18(24)22-6-4-19-5-7-22/h8-10,15,19,21H,4-7,11H2,1-3H3,(H,20,24)
InChIKeyBBJMFMNPMACRCB-UHFFFAOYSA-N
XLogP1.64
TPSA48.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]morpholine-4-carbothioamide
CID 57285692
N-[2-[3-[2,4-di(propan-2-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]piperidine-1-carbothioamide
CID 57051657
1-[2-[3-(2,5-Diethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]ethyl]-3-methylthiourea
CID 57306115

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,4,6-trimethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]piperazine-1-carbothioamide?
The IUPAC name of N-[[3-(2,4,6-trimethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]piperazine-1-carbothioamide (CID 57203002) is N-[[3-(2,4,6-trimethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-[[3-(2,4,6-trimethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-[[3-(2,4,6-trimethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]piperazine-1-carbothioamide is Cc1cc(C)c(C2=CC(CNC(=S)N3CCNCC3)ON2)c(C)c1.
What is the InChIKey of N-[[3-(2,4,6-trimethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]piperazine-1-carbothioamide?
The InChIKey is BBJMFMNPMACRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-12-8-13(2)17(14(3)9-12)16-10-15(23-21-16)11-20-18(24)22-6-4-19-5-7-22/h8-10,15,19,21H,4-7,11H2,1-3H3,(H,20,24).
What are the key properties of N-[[3-(2,4,6-trimethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]piperazine-1-carbothioamide?
N-[[3-(2,4,6-trimethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]piperazine-1-carbothioamide has a molecular weight of 346.50 g/mol, XLogP of 1.64, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,4,6-trimethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 57203002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).