1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-methylpiperidin-4-yl)thiourea

C24H31N3OS — CID 100754936

IUPAC1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-methylpiperidin-4-yl)thiourea
SMILESCN1CCC(NC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)CC1
InChIInChI=1S/C24H31N3OS/c1-24(2,3)19-10-8-17(9-11-19)22(28)18-6-5-7-21(16-18)26-23(29)25-20-12-14-27(4)15-13-20/h5-11,16,20H,12-15H2,1-4H3,(H2,25,26,29)
InChIKeyZBGFPKOENIWDTE-UHFFFAOYSA-N
MW409.60 g/mol
LogP4.60
Rot. Bonds4

About 1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-methylpiperidin-4-yl)thiourea

1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-methylpiperidin-4-yl)thiourea (PubChem CID 100754936) has the molecular formula C24H31N3OS and a molecular weight of 409.60 g/mol. Its IUPAC name is 1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-methylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-methylpiperidin-4-yl)thiourea
PubChem CID100754936
Molecular FormulaC24H31N3OS
Molecular Weight409.60 g/mol
Exact Mass409.22
IUPAC Name1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-methylpiperidin-4-yl)thiourea
SMILESCN1CCC(NC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)CC1
InChIInChI=1S/C24H31N3OS/c1-24(2,3)19-10-8-17(9-11-19)22(28)18-6-5-7-21(16-18)26-23(29)25-20-12-14-27(4)15-13-20/h5-11,16,20H,12-15H2,1-4H3,(H2,25,26,29)
InChIKeyZBGFPKOENIWDTE-UHFFFAOYSA-N
XLogP4.60
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-tert-butylbenzoyl)amino]-N-cyclopropylbenzamide
CID 26110808
1-[3-(1,1-difluoroethyl)phenyl]-3-(1-methylpiperidin-4-yl)urea
CID 99823447
1-methyl-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea
CID 86759511
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 100712949
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
CID 100737360
3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid
CID 1327126
1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-propan-2-ylcyclopentyl)thiourea
CID 100770632
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(4-morpholin-4-ylphenyl)methyl]thiourea
CID 100625557
1-[3-(4-tert-butylbenzoyl)phenyl]-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154929
3-(cyclopropylcarbamothioylamino)-N,N-diethylbenzamide
CID 8629357
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methylphenyl)ethyl]thiourea
CID 100645106
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]thiourea
CID 100764227

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-methylpiperidin-4-yl)thiourea?
The IUPAC name of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-methylpiperidin-4-yl)thiourea (CID 100754936) is 1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-methylpiperidin-4-yl)thiourea.
What is the SMILES notation for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-methylpiperidin-4-yl)thiourea?
The canonical SMILES for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-methylpiperidin-4-yl)thiourea is CN1CCC(NC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)CC1.
What is the InChIKey of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-methylpiperidin-4-yl)thiourea?
The InChIKey is ZBGFPKOENIWDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3OS/c1-24(2,3)19-10-8-17(9-11-19)22(28)18-6-5-7-21(16-18)26-23(29)25-20-12-14-27(4)15-13-20/h5-11,16,20H,12-15H2,1-4H3,(H2,25,26,29).
What are the key properties of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-methylpiperidin-4-yl)thiourea?
1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-methylpiperidin-4-yl)thiourea has a molecular weight of 409.60 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-methylpiperidin-4-yl)thiourea is sourced from PubChem (CID 100754936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).