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

C16H24N2O2S — CID 17079897

IUPAC2,2-dimethyl-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]propanamide
SMILESCC(C)COc1cccc(NC(=S)NC(=O)C(C)(C)C)c1
InChIInChI=1S/C16H24N2O2S/c1-11(2)10-20-13-8-6-7-12(9-13)17-15(21)18-14(19)16(3,4)5/h6-9,11H,10H2,1-5H3,(H2,17,18,19,21)
InChIKeyUUZGDNWPTDDZHS-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.58
Rot. Bonds4

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

2,2-dimethyl-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]propanamide (PubChem CID 17079897) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 2,2-dimethyl-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]propanamide
PubChem CID17079897
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name2,2-dimethyl-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]propanamide
SMILESCC(C)COc1cccc(NC(=S)NC(=O)C(C)(C)C)c1
InChIInChI=1S/C16H24N2O2S/c1-11(2)10-20-13-8-6-7-12(9-13)17-15(21)18-14(19)16(3,4)5/h6-9,11H,10H2,1-5H3,(H2,17,18,19,21)
InChIKeyUUZGDNWPTDDZHS-UHFFFAOYSA-N
XLogP3.58
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.58
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-[(3-phenylmethoxyphenyl)carbamothioyl]propanamide
CID 17086198
N-[3-(2-methylpropoxy)phenyl]acetamide
CID 23343374
1,3-bis[3-(2-methylpropoxy)phenyl]urea
CID 17170442
N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]heptanamide
CID 54789073
N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17079945
N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17079846
2-amino-2-methyl-N-[3-(2-methylpropoxy)phenyl]butanamide
CID 79804776
2-amino-3,3,3-trifluoro-2-methyl-N-[3-(2-methylpropoxy)phenyl]propanamide
CID 79792084
4-tert-butyl-N-[3-(2-methylpropoxy)phenyl]benzamide
CID 17079565
3-amino-3-methyl-N-[3-(2-methylpropoxy)phenyl]butanamide
CID 64684468
2-amino-3,3-dimethyl-N-[3-(2-methylpropoxy)phenyl]butanamide
CID 76887829
2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123705

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]propanamide (CID 17079897) is 2,2-dimethyl-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]propanamide is CC(C)COc1cccc(NC(=S)NC(=O)C(C)(C)C)c1.
What is the InChIKey of 2,2-dimethyl-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]propanamide?
The InChIKey is UUZGDNWPTDDZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-11(2)10-20-13-8-6-7-12(9-13)17-15(21)18-14(19)16(3,4)5/h6-9,11H,10H2,1-5H3,(H2,17,18,19,21).
What are the key properties of 2,2-dimethyl-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]propanamide?
2,2-dimethyl-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]propanamide has a molecular weight of 308.45 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]propanamide is sourced from PubChem (CID 17079897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).