N-(butan-2-ylcarbamothioyl)-2-methylbenzamide

C13H18N2OS — CID 17137466

IUPACN-(butan-2-ylcarbamothioyl)-2-methylbenzamide
SMILESCCC(C)NC(=S)NC(=O)c1ccccc1C
InChIInChI=1S/C13H18N2OS/c1-4-10(3)14-13(17)15-12(16)11-8-6-5-7-9(11)2/h5-8,10H,4H2,1-3H3,(H2,14,15,16,17)
InChIKeyLSUURNVPXMZFHQ-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.40
Rot. Bonds3

About N-(butan-2-ylcarbamothioyl)-2-methylbenzamide

N-(butan-2-ylcarbamothioyl)-2-methylbenzamide (PubChem CID 17137466) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is N-(butan-2-ylcarbamothioyl)-2-methylbenzamide.

Molecular Properties

Compound NameN-(butan-2-ylcarbamothioyl)-2-methylbenzamide
PubChem CID17137466
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC NameN-(butan-2-ylcarbamothioyl)-2-methylbenzamide
SMILESCCC(C)NC(=S)NC(=O)c1ccccc1C
InChIInChI=1S/C13H18N2OS/c1-4-10(3)14-13(17)15-12(16)11-8-6-5-7-9(11)2/h5-8,10H,4H2,1-3H3,(H2,14,15,16,17)
InChIKeyLSUURNVPXMZFHQ-UHFFFAOYSA-N
XLogP2.40
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(butan-2-ylcarbamothioyl)benzamide
CID 17137468
N-(butan-2-ylcarbamothioyl)-2-nitrobenzamide
CID 17137444
N-[(Z)-[4-(butan-2-ylamino)-4-oxobutan-2-ylidene]amino]-2-methylbenzamide
CID 46501812
N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-2-methylbenzamide
CID 17160307
N-(butan-2-ylcarbamothioyl)-2-phenylacetamide
CID 17137462
N-[(butanoylamino)carbamothioyl]-2-methylbenzamide
CID 17340131
N-[(2S)-1-[[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 99845714
N-butan-2-yl-2-hydroxy-3-methylbenzamide
CID 43176510
2-methyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760826
N-butan-2-yl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide
CID 17151357
N-[3-[[(2R)-butan-2-yl]carbamoyl]phenyl]-2-methylbenzamide
CID 42427396
ethane;2-methyl-N-propan-2-ylbenzamide
CID 164554205

Frequently Asked Questions

What is the IUPAC name of N-(butan-2-ylcarbamothioyl)-2-methylbenzamide?
The IUPAC name of N-(butan-2-ylcarbamothioyl)-2-methylbenzamide (CID 17137466) is N-(butan-2-ylcarbamothioyl)-2-methylbenzamide.
What is the SMILES notation for N-(butan-2-ylcarbamothioyl)-2-methylbenzamide?
The canonical SMILES for N-(butan-2-ylcarbamothioyl)-2-methylbenzamide is CCC(C)NC(=S)NC(=O)c1ccccc1C.
What is the InChIKey of N-(butan-2-ylcarbamothioyl)-2-methylbenzamide?
The InChIKey is LSUURNVPXMZFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-4-10(3)14-13(17)15-12(16)11-8-6-5-7-9(11)2/h5-8,10H,4H2,1-3H3,(H2,14,15,16,17).
What are the key properties of N-(butan-2-ylcarbamothioyl)-2-methylbenzamide?
N-(butan-2-ylcarbamothioyl)-2-methylbenzamide has a molecular weight of 250.37 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(butan-2-ylcarbamothioyl)-2-methylbenzamide is sourced from PubChem (CID 17137466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).