2-[4-(2-methylpropyl)phenyl]-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide

C25H32N2O3S — CID 54782377

IUPAC2-[4-(2-methylpropyl)phenyl]-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide
SMILESCC(C)Cc1ccc(C(C)C(=O)NC(=S)Nc2ccc(OCC3CCCO3)cc2)cc1
InChIInChI=1S/C25H32N2O3S/c1-17(2)15-19-6-8-20(9-7-19)18(3)24(28)27-25(31)26-21-10-12-22(13-11-21)30-16-23-5-4-14-29-23/h6-13,17-18,23H,4-5,14-16H2,1-3H3,(H2,26,27,28,31)
InChIKeyFTGPCECXTNTTJS-UHFFFAOYSA-N
MW440.61 g/mol
LogP5.06
Rot. Bonds8

About 2-[4-(2-methylpropyl)phenyl]-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide

2-[4-(2-methylpropyl)phenyl]-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide (PubChem CID 54782377) has the molecular formula C25H32N2O3S and a molecular weight of 440.61 g/mol. Its IUPAC name is 2-[4-(2-methylpropyl)phenyl]-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide.

Molecular Properties

Compound Name2-[4-(2-methylpropyl)phenyl]-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide
PubChem CID54782377
Molecular FormulaC25H32N2O3S
Molecular Weight440.61 g/mol
Exact Mass440.21
IUPAC Name2-[4-(2-methylpropyl)phenyl]-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide
SMILESCC(C)Cc1ccc(C(C)C(=O)NC(=S)Nc2ccc(OCC3CCCO3)cc2)cc1
InChIInChI=1S/C25H32N2O3S/c1-17(2)15-19-6-8-20(9-7-19)18(3)24(28)27-25(31)26-21-10-12-22(13-11-21)30-16-23-5-4-14-29-23/h6-13,17-18,23H,4-5,14-16H2,1-3H3,(H2,26,27,28,31)
InChIKeyFTGPCECXTNTTJS-UHFFFAOYSA-N
XLogP5.06
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.61
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]propanamide
CID 8544018
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]cyclopropanecarboxamide
CID 4958027
N-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]pentanamide
CID 8543982
methyl 4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178607
4-butan-2-yloxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17141640
4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 54782327
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]hexanamide
CID 4958081
4-chloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958006
3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958021
2-methyl-3-(methylamino)-N-[4-(oxolan-2-ylmethoxy)phenyl]propanamide
CID 119712739
1,3-bis[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 41436663
ethyl 4-oxo-4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate
CID 4958052

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropyl)phenyl]-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide?
The IUPAC name of 2-[4-(2-methylpropyl)phenyl]-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide (CID 54782377) is 2-[4-(2-methylpropyl)phenyl]-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide.
What is the SMILES notation for 2-[4-(2-methylpropyl)phenyl]-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide?
The canonical SMILES for 2-[4-(2-methylpropyl)phenyl]-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide is CC(C)Cc1ccc(C(C)C(=O)NC(=S)Nc2ccc(OCC3CCCO3)cc2)cc1.
What is the InChIKey of 2-[4-(2-methylpropyl)phenyl]-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide?
The InChIKey is FTGPCECXTNTTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3S/c1-17(2)15-19-6-8-20(9-7-19)18(3)24(28)27-25(31)26-21-10-12-22(13-11-21)30-16-23-5-4-14-29-23/h6-13,17-18,23H,4-5,14-16H2,1-3H3,(H2,26,27,28,31).
What are the key properties of 2-[4-(2-methylpropyl)phenyl]-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide?
2-[4-(2-methylpropyl)phenyl]-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide has a molecular weight of 440.61 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropyl)phenyl]-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide is sourced from PubChem (CID 54782377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).