3-carbamothioyl-N-(2,2-dimethylpropyl)benzamide

C13H18N2OS — CID 61167657

IUPAC3-carbamothioyl-N-(2,2-dimethylpropyl)benzamide
SMILESCC(C)(C)CNC(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C13H18N2OS/c1-13(2,3)8-15-12(16)10-6-4-5-9(7-10)11(14)17/h4-7H,8H2,1-3H3,(H2,14,17)(H,15,16)
InChIKeyQRRIWOUCQUJJEP-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.10
Rot. Bonds3

About 3-carbamothioyl-N-(2,2-dimethylpropyl)benzamide

3-carbamothioyl-N-(2,2-dimethylpropyl)benzamide (PubChem CID 61167657) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-carbamothioyl-N-(2,2-dimethylpropyl)benzamide.

Molecular Properties

Compound Name3-carbamothioyl-N-(2,2-dimethylpropyl)benzamide
PubChem CID61167657
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name3-carbamothioyl-N-(2,2-dimethylpropyl)benzamide
SMILESCC(C)(C)CNC(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C13H18N2OS/c1-13(2,3)8-15-12(16)10-6-4-5-9(7-10)11(14)17/h4-7H,8H2,1-3H3,(H2,14,17)(H,15,16)
InChIKeyQRRIWOUCQUJJEP-UHFFFAOYSA-N
XLogP2.10
TPSA55.12 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 ≤ 52.10
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

N-tert-butyl-3-carbamothioylbenzamide
CID 24700887
3-N-(2-amino-2-methylpropyl)benzene-1,3-dicarboxamide
CID 81482947
3-carbamothioyl-N-octylbenzamide
CID 115568179
3-carbamothioyl-N-[2-(methanesulfonamido)ethyl]benzamide
CID 43546221
3-N-(2-amino-2-methylpropyl)-1-N-methylbenzene-1,3-dicarboxamide;hydrochloride
CID 119630742
1-N-(2-amino-2-methylpropyl)-3-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 119630681
3-carbamothioyl-N-[2-(2-methylphenyl)ethyl]benzamide
CID 79754667
3-carbamothioyl-N-[[1-(dimethylamino)cyclopentyl]methyl]benzamide
CID 83112832
N-(2-amino-2-methylpropyl)-3-iodobenzamide
CID 81482556
3-carbamothioyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzamide
CID 106372305
3-carbamothioyl-N-[2-(cyclopropylamino)-2-oxoethyl]benzamide
CID 43568522
3-carbamothioyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide
CID 114700470

Frequently Asked Questions

What is the IUPAC name of 3-carbamothioyl-N-(2,2-dimethylpropyl)benzamide?
The IUPAC name of 3-carbamothioyl-N-(2,2-dimethylpropyl)benzamide (CID 61167657) is 3-carbamothioyl-N-(2,2-dimethylpropyl)benzamide.
What is the SMILES notation for 3-carbamothioyl-N-(2,2-dimethylpropyl)benzamide?
The canonical SMILES for 3-carbamothioyl-N-(2,2-dimethylpropyl)benzamide is CC(C)(C)CNC(=O)c1cccc(C(N)=S)c1.
What is the InChIKey of 3-carbamothioyl-N-(2,2-dimethylpropyl)benzamide?
The InChIKey is QRRIWOUCQUJJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-13(2,3)8-15-12(16)10-6-4-5-9(7-10)11(14)17/h4-7H,8H2,1-3H3,(H2,14,17)(H,15,16).
What are the key properties of 3-carbamothioyl-N-(2,2-dimethylpropyl)benzamide?
3-carbamothioyl-N-(2,2-dimethylpropyl)benzamide has a molecular weight of 250.37 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamothioyl-N-(2,2-dimethylpropyl)benzamide is sourced from PubChem (CID 61167657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).