1-[3-(4-tert-butylbenzoyl)phenyl]-3-(4-methyl-4-phenylpentan-2-yl)thiourea

C30H36N2OS — CID 133154929

IUPAC1-[3-(4-tert-butylbenzoyl)phenyl]-3-(4-methyl-4-phenylpentan-2-yl)thiourea
SMILESCC(CC(C)(C)c1ccccc1)NC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C30H36N2OS/c1-21(20-30(5,6)25-12-8-7-9-13-25)31-28(34)32-26-14-10-11-23(19-26)27(33)22-15-17-24(18-16-22)29(2,3)4/h7-19,21H,20H2,1-6H3,(H2,31,32,34)
InChIKeyCXGYAZINRVYVIH-UHFFFAOYSA-N
MW472.70 g/mol
LogP7.26
Rot. Bonds7

About 1-[3-(4-tert-butylbenzoyl)phenyl]-3-(4-methyl-4-phenylpentan-2-yl)thiourea

1-[3-(4-tert-butylbenzoyl)phenyl]-3-(4-methyl-4-phenylpentan-2-yl)thiourea (PubChem CID 133154929) has the molecular formula C30H36N2OS and a molecular weight of 472.70 g/mol. Its IUPAC name is 1-[3-(4-tert-butylbenzoyl)phenyl]-3-(4-methyl-4-phenylpentan-2-yl)thiourea.

Molecular Properties

Compound Name1-[3-(4-tert-butylbenzoyl)phenyl]-3-(4-methyl-4-phenylpentan-2-yl)thiourea
PubChem CID133154929
Molecular FormulaC30H36N2OS
Molecular Weight472.70 g/mol
Exact Mass472.25
IUPAC Name1-[3-(4-tert-butylbenzoyl)phenyl]-3-(4-methyl-4-phenylpentan-2-yl)thiourea
SMILESCC(CC(C)(C)c1ccccc1)NC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C30H36N2OS/c1-21(20-30(5,6)25-12-8-7-9-13-25)31-28(34)32-26-14-10-11-23(19-26)27(33)22-15-17-24(18-16-22)29(2,3)4/h7-19,21H,20H2,1-6H3,(H2,31,32,34)
InChIKeyCXGYAZINRVYVIH-UHFFFAOYSA-N
XLogP7.26
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.70
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(2R)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate
CID 100714162
1-(3-methylphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154885
1-(3-fluorophenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100713872
1-(3-chlorophenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154893
1-(3-fluorophenyl)-3-[(2S)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100713865
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methylphenyl)ethyl]thiourea
CID 100645106
1-(3-ethoxyphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154922
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 100643661
1-(4-methylphenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100713378
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 133215535
1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-propan-2-ylcyclopentyl)thiourea
CID 100770632
1-(1,3-benzodioxol-5-yl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154903

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-(4-methyl-4-phenylpentan-2-yl)thiourea?
The IUPAC name of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-(4-methyl-4-phenylpentan-2-yl)thiourea (CID 133154929) is 1-[3-(4-tert-butylbenzoyl)phenyl]-3-(4-methyl-4-phenylpentan-2-yl)thiourea.
What is the SMILES notation for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-(4-methyl-4-phenylpentan-2-yl)thiourea?
The canonical SMILES for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-(4-methyl-4-phenylpentan-2-yl)thiourea is CC(CC(C)(C)c1ccccc1)NC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-(4-methyl-4-phenylpentan-2-yl)thiourea?
The InChIKey is CXGYAZINRVYVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2OS/c1-21(20-30(5,6)25-12-8-7-9-13-25)31-28(34)32-26-14-10-11-23(19-26)27(33)22-15-17-24(18-16-22)29(2,3)4/h7-19,21H,20H2,1-6H3,(H2,31,32,34).
What are the key properties of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-(4-methyl-4-phenylpentan-2-yl)thiourea?
1-[3-(4-tert-butylbenzoyl)phenyl]-3-(4-methyl-4-phenylpentan-2-yl)thiourea has a molecular weight of 472.70 g/mol, XLogP of 7.26, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-(4-methyl-4-phenylpentan-2-yl)thiourea is sourced from PubChem (CID 133154929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).