1-[4-(2-methylpropoxy)phenyl]-3-phenylthiourea

C17H20N2OS — CID 4940469

IUPAC1-[4-(2-methylpropoxy)phenyl]-3-phenylthiourea
SMILESCC(C)COc1ccc(NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C17H20N2OS/c1-13(2)12-20-16-10-8-15(9-11-16)19-17(21)18-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H2,18,19,21)
InChIKeyCVMSFCDKDIHINL-UHFFFAOYSA-N
MW300.43 g/mol
LogP4.53
Rot. Bonds5

About 1-[4-(2-methylpropoxy)phenyl]-3-phenylthiourea

1-[4-(2-methylpropoxy)phenyl]-3-phenylthiourea (PubChem CID 4940469) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-[4-(2-methylpropoxy)phenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-(2-methylpropoxy)phenyl]-3-phenylthiourea
PubChem CID4940469
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name1-[4-(2-methylpropoxy)phenyl]-3-phenylthiourea
SMILESCC(C)COc1ccc(NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C17H20N2OS/c1-13(2)12-20-16-10-8-15(9-11-16)19-17(21)18-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H2,18,19,21)
InChIKeyCVMSFCDKDIHINL-UHFFFAOYSA-N
XLogP4.53
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylpropoxy)phenyl]-3-phenylthiourea?
The IUPAC name of 1-[4-(2-methylpropoxy)phenyl]-3-phenylthiourea (CID 4940469) is 1-[4-(2-methylpropoxy)phenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[4-(2-methylpropoxy)phenyl]-3-phenylthiourea?
The canonical SMILES for 1-[4-(2-methylpropoxy)phenyl]-3-phenylthiourea is CC(C)COc1ccc(NC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-[4-(2-methylpropoxy)phenyl]-3-phenylthiourea?
The InChIKey is CVMSFCDKDIHINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-13(2)12-20-16-10-8-15(9-11-16)19-17(21)18-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-[4-(2-methylpropoxy)phenyl]-3-phenylthiourea?
1-[4-(2-methylpropoxy)phenyl]-3-phenylthiourea has a molecular weight of 300.43 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylpropoxy)phenyl]-3-phenylthiourea is sourced from PubChem (CID 4940469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).