N,2-dimethyl-1,3-benzoxazole-6-carbothioamide

C10H10N2OS — CID 116827719

IUPACN,2-dimethyl-1,3-benzoxazole-6-carbothioamide
SMILESCNC(=S)c1ccc2nc(C)oc2c1
InChIInChI=1S/C10H10N2OS/c1-6-12-8-4-3-7(10(14)11-2)5-9(8)13-6/h3-5H,1-2H3,(H,11,14)
InChIKeyHFFMDFMLDGQZQQ-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.03
Rot. Bonds1

About N,2-dimethyl-1,3-benzoxazole-6-carbothioamide

N,2-dimethyl-1,3-benzoxazole-6-carbothioamide (PubChem CID 116827719) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is N,2-dimethyl-1,3-benzoxazole-6-carbothioamide.

Molecular Properties

Compound NameN,2-dimethyl-1,3-benzoxazole-6-carbothioamide
PubChem CID116827719
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC NameN,2-dimethyl-1,3-benzoxazole-6-carbothioamide
SMILESCNC(=S)c1ccc2nc(C)oc2c1
InChIInChI=1S/C10H10N2OS/c1-6-12-8-4-3-7(10(14)11-2)5-9(8)13-6/h3-5H,1-2H3,(H,11,14)
InChIKeyHFFMDFMLDGQZQQ-UHFFFAOYSA-N
XLogP2.03
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1,3-benzoxazole-6-carboxamide
CID 82490560
2-(2-methyl-1,3-benzoxazole-6-carbonyl)butanenitrile
CID 116923733
cyclopropyl-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 82491485
2,2-dimethyl-3-(2-methyl-1,3-benzoxazol-6-yl)-3-oxopropanoic acid
CID 116918123
2-methyl-N-(1-phenylethyl)-1,3-benzoxazole-6-carboxamide
CID 110765208
4-(2-methyl-1,3-benzoxazol-6-yl)-4-oxobutanoic acid
CID 82495960
N-(4-carbamoylphenyl)-2-methyl-1,3-benzoxazole-6-carboxamide
CID 110765302
6-iodo-2-methyl-1,3-benzoxazole
CID 119084609
2-(cyclopropylamino)-1-(2-methyl-1,3-benzoxazol-6-yl)ethanone
CID 82495046
[(2-methyl-1,3-benzoxazol-6-yl)amino]methanol
CID 115228727
2-methyl-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-carboxamide
CID 110765316
1-methyl-3-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]urea
CID 115169390

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-1,3-benzoxazole-6-carbothioamide?
The IUPAC name of N,2-dimethyl-1,3-benzoxazole-6-carbothioamide (CID 116827719) is N,2-dimethyl-1,3-benzoxazole-6-carbothioamide.
What is the SMILES notation for N,2-dimethyl-1,3-benzoxazole-6-carbothioamide?
The canonical SMILES for N,2-dimethyl-1,3-benzoxazole-6-carbothioamide is CNC(=S)c1ccc2nc(C)oc2c1.
What is the InChIKey of N,2-dimethyl-1,3-benzoxazole-6-carbothioamide?
The InChIKey is HFFMDFMLDGQZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS/c1-6-12-8-4-3-7(10(14)11-2)5-9(8)13-6/h3-5H,1-2H3,(H,11,14).
What are the key properties of N,2-dimethyl-1,3-benzoxazole-6-carbothioamide?
N,2-dimethyl-1,3-benzoxazole-6-carbothioamide has a molecular weight of 206.27 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-1,3-benzoxazole-6-carbothioamide is sourced from PubChem (CID 116827719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).