2,2-dimethyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]propanamide

C17H26N2O2S — CID 4950054

IUPAC2,2-dimethyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]propanamide
SMILESCC(C)CCOc1ccc(NC(=S)NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C17H26N2O2S/c1-12(2)10-11-21-14-8-6-13(7-9-14)18-16(22)19-15(20)17(3,4)5/h6-9,12H,10-11H2,1-5H3,(H2,18,19,20,22)
InChIKeyBBKDBJSNCCNHAS-UHFFFAOYSA-N
MW322.47 g/mol
LogP3.97
Rot. Bonds5

About 2,2-dimethyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]propanamide

2,2-dimethyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]propanamide (PubChem CID 4950054) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 2,2-dimethyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]propanamide
PubChem CID4950054
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name2,2-dimethyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]propanamide
SMILESCC(C)CCOc1ccc(NC(=S)NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C17H26N2O2S/c1-12(2)10-11-21-14-8-6-13(7-9-14)18-16(22)19-15(20)17(3,4)5/h6-9,12H,10-11H2,1-5H3,(H2,18,19,20,22)
InChIKeyBBKDBJSNCCNHAS-UHFFFAOYSA-N
XLogP3.97
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.97
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

2,2-dimethyl-N-[(4-propoxyphenyl)carbamothioyl]propanamide
CID 4943273
N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide
CID 4951646
N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17204752
N-[(4-hydroxyphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4948889
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4950091
4-methyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4950008
methyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178604
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787756
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4951029
2-cyclopentyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]acetamide
CID 54786775
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-methylphenyl)acetamide
CID 26163959
propyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobutanoate
CID 4950056

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]propanamide (CID 4950054) is 2,2-dimethyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]propanamide is CC(C)CCOc1ccc(NC(=S)NC(=O)C(C)(C)C)cc1.
What is the InChIKey of 2,2-dimethyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]propanamide?
The InChIKey is BBKDBJSNCCNHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-12(2)10-11-21-14-8-6-13(7-9-14)18-16(22)19-15(20)17(3,4)5/h6-9,12H,10-11H2,1-5H3,(H2,18,19,20,22).
What are the key properties of 2,2-dimethyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]propanamide?
2,2-dimethyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]propanamide has a molecular weight of 322.47 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]propanamide is sourced from PubChem (CID 4950054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).