[2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propyl]carbamothioic S-acid

C13H16N2O2S — CID 115170573

IUPAC[2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propyl]carbamothioic S-acid
SMILESCc1nc2cc(C(C)(C)CNC(=O)S)ccc2o1
InChIInChI=1S/C13H16N2O2S/c1-8-15-10-6-9(4-5-11(10)17-8)13(2,3)7-14-12(16)18/h4-6H,7H2,1-3H3,(H2,14,16,18)
InChIKeyONYKUBLODUVHOS-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.05
Rot. Bonds3

About [2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propyl]carbamothioic S-acid

[2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propyl]carbamothioic S-acid (PubChem CID 115170573) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is [2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propyl]carbamothioic S-acid.

Molecular Properties

Compound Name[2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propyl]carbamothioic S-acid
PubChem CID115170573
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name[2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propyl]carbamothioic S-acid
SMILESCc1nc2cc(C(C)(C)CNC(=O)S)ccc2o1
InChIInChI=1S/C13H16N2O2S/c1-8-15-10-6-9(4-5-11(10)17-8)13(2,3)7-14-12(16)18/h4-6H,7H2,1-3H3,(H2,14,16,18)
InChIKeyONYKUBLODUVHOS-UHFFFAOYSA-N
XLogP3.05
TPSA55.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-methyl-2-(2-methyl-1,3-benzoxazol-6-yl)propyl]carbamoyl bromide
CID 115194279
N-(chloromethyl)-2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propan-1-amine
CID 115263693
(2-methyl-2-phenylpropyl)carbamothioic S-acid
CID 115170506
2-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]propane-1,2-diamine
CID 115135941
1-[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]-3-methylurea
CID 115169614
[2-methyl-2-(4-methylsulfanylphenyl)propyl]carbamothioic S-acid
CID 115170564
methyl 2-methyl-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanoate
CID 115128289
[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]carbamothioic S-acid
CID 115170590
2-(2-methyl-1,3-benzoxazol-5-yl)acetic acid
CID 1478196
N-(2-methyl-1,3-benzoxazol-5-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604979
tert-butyl N-(2-methyl-1,3-benzoxazol-5-yl)carbamate
CID 65142575
4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115218475

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propyl]carbamothioic S-acid?
The IUPAC name of [2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propyl]carbamothioic S-acid (CID 115170573) is [2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propyl]carbamothioic S-acid.
What is the SMILES notation for [2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propyl]carbamothioic S-acid?
The canonical SMILES for [2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propyl]carbamothioic S-acid is Cc1nc2cc(C(C)(C)CNC(=O)S)ccc2o1.
What is the InChIKey of [2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propyl]carbamothioic S-acid?
The InChIKey is ONYKUBLODUVHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-8-15-10-6-9(4-5-11(10)17-8)13(2,3)7-14-12(16)18/h4-6H,7H2,1-3H3,(H2,14,16,18).
What are the key properties of [2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propyl]carbamothioic S-acid?
[2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propyl]carbamothioic S-acid has a molecular weight of 264.35 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propyl]carbamothioic S-acid is sourced from PubChem (CID 115170573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).