N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide

C21H24N2O2S — CID 17177776

IUPACN-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
SMILESC=C(C)COc1ccccc1NC(=S)NC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C21H24N2O2S/c1-14(2)13-25-19-8-6-5-7-18(19)22-21(26)23-20(24)17-11-9-16(10-12-17)15(3)4/h5-12,15H,1,13H2,2-4H3,(H2,22,23,24,26)
InChIKeyPRFZYIGVFLEDOX-UHFFFAOYSA-N
MW368.50 g/mol
LogP4.89
Rot. Bonds6

About N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide

N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide (PubChem CID 17177776) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
PubChem CID17177776
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC NameN-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
SMILESC=C(C)COc1ccccc1NC(=S)NC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C21H24N2O2S/c1-14(2)13-25-19-8-6-5-7-18(19)22-21(26)23-20(24)17-11-9-16(10-12-17)15(3)4/h5-12,15H,1,13H2,2-4H3,(H2,22,23,24,26)
InChIKeyPRFZYIGVFLEDOX-UHFFFAOYSA-N
XLogP4.89
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-phenylmethoxyphenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 17177765
2-methyl-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]propanamide
CID 17113349
N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-pentoxybenzamide
CID 17113361
1-N,4-N-bis[2-(2-methylprop-2-enoxy)phenyl]benzene-1,4-dicarboxamide
CID 17113421
N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17113367
2-butoxy-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17113365
3-bromo-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17113403
4-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074352
N-[(2-ethoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 1226913
5-bromo-2-(3-methylbutoxy)-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17113390
4-chloro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17098233
N-[(2-ethoxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1226908

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide (CID 17177776) is N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide is C=C(C)COc1ccccc1NC(=S)NC(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide?
The InChIKey is PRFZYIGVFLEDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-14(2)13-25-19-8-6-5-7-18(19)22-21(26)23-20(24)17-11-9-16(10-12-17)15(3)4/h5-12,15H,1,13H2,2-4H3,(H2,22,23,24,26).
What are the key properties of N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide?
N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide has a molecular weight of 368.50 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 17177776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).