4-methyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide

C20H24N2O2S — CID 4950008

IUPAC4-methyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(OCCC(C)C)cc2)cc1
InChIInChI=1S/C20H24N2O2S/c1-14(2)12-13-24-18-10-8-17(9-11-18)21-20(25)22-19(23)16-6-4-15(3)5-7-16/h4-11,14H,12-13H2,1-3H3,(H2,21,22,23,25)
InChIKeyFETPEMVNORXFEB-UHFFFAOYSA-N
MW356.49 g/mol
LogP4.55
Rot. Bonds6

About 4-methyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide

4-methyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide (PubChem CID 4950008) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 4-methyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
PubChem CID4950008
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name4-methyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(OCCC(C)C)cc2)cc1
InChIInChI=1S/C20H24N2O2S/c1-14(2)12-13-24-18-10-8-17(9-11-18)21-20(25)22-19(23)16-6-4-15(3)5-7-16/h4-11,14H,12-13H2,1-3H3,(H2,21,22,23,25)
InChIKeyFETPEMVNORXFEB-UHFFFAOYSA-N
XLogP4.55
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-hydroxyphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4948889
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4950091
methyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178604
N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 17340536
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4951029
4-(3-methylbutoxy)-N-[(4-methylphenyl)methylcarbamothioyl]benzamide
CID 46762065
N-[(3-methoxyphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949028
4-(2-methoxyethoxy)-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 17097442
N-[(4-methylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 823882
3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 26161014
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17097411
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide
CID 4960395

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-methyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide (CID 4950008) is 4-methyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-methyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-methyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc(OCCC(C)C)cc2)cc1.
What is the InChIKey of 4-methyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is FETPEMVNORXFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-14(2)12-13-24-18-10-8-17(9-11-18)21-20(25)22-19(23)16-6-4-15(3)5-7-16/h4-11,14H,12-13H2,1-3H3,(H2,21,22,23,25).
What are the key properties of 4-methyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide?
4-methyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 356.49 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4950008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).