[4-acetyl-3-(2,2-dimethylpropyl)phenyl]thiourea

C14H20N2OS — CID 123523259

IUPAC[4-acetyl-3-(2,2-dimethylpropyl)phenyl]thiourea
SMILESCC(=O)c1ccc(NC(N)=S)cc1CC(C)(C)C
InChIInChI=1S/C14H20N2OS/c1-9(17)12-6-5-11(16-13(15)18)7-10(12)8-14(2,3)4/h5-7H,8H2,1-4H3,(H3,15,16,18)
InChIKeyKFBPWMKPNOTCPQ-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.13
Rot. Bonds3

About [4-acetyl-3-(2,2-dimethylpropyl)phenyl]thiourea

[4-acetyl-3-(2,2-dimethylpropyl)phenyl]thiourea (PubChem CID 123523259) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is [4-acetyl-3-(2,2-dimethylpropyl)phenyl]thiourea.

Molecular Properties

Compound Name[4-acetyl-3-(2,2-dimethylpropyl)phenyl]thiourea
PubChem CID123523259
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name[4-acetyl-3-(2,2-dimethylpropyl)phenyl]thiourea
SMILESCC(=O)c1ccc(NC(N)=S)cc1CC(C)(C)C
InChIInChI=1S/C14H20N2OS/c1-9(17)12-6-5-11(16-13(15)18)7-10(12)8-14(2,3)4/h5-7H,8H2,1-4H3,(H3,15,16,18)
InChIKeyKFBPWMKPNOTCPQ-UHFFFAOYSA-N
XLogP3.13
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.13
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 [4-acetyl-3-(2,2-dimethylpropyl)phenyl]thiourea?
The IUPAC name of [4-acetyl-3-(2,2-dimethylpropyl)phenyl]thiourea (CID 123523259) is [4-acetyl-3-(2,2-dimethylpropyl)phenyl]thiourea.
What is the SMILES notation for [4-acetyl-3-(2,2-dimethylpropyl)phenyl]thiourea?
The canonical SMILES for [4-acetyl-3-(2,2-dimethylpropyl)phenyl]thiourea is CC(=O)c1ccc(NC(N)=S)cc1CC(C)(C)C.
What is the InChIKey of [4-acetyl-3-(2,2-dimethylpropyl)phenyl]thiourea?
The InChIKey is KFBPWMKPNOTCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-9(17)12-6-5-11(16-13(15)18)7-10(12)8-14(2,3)4/h5-7H,8H2,1-4H3,(H3,15,16,18).
What are the key properties of [4-acetyl-3-(2,2-dimethylpropyl)phenyl]thiourea?
[4-acetyl-3-(2,2-dimethylpropyl)phenyl]thiourea has a molecular weight of 264.39 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyl-3-(2,2-dimethylpropyl)phenyl]thiourea is sourced from PubChem (CID 123523259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).