1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-chlorophenyl)propyl]thiourea

C27H29ClN2OS — CID 100673124

IUPAC1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-chlorophenyl)propyl]thiourea
SMILESCC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCCCc3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C27H29ClN2OS/c1-27(2,3)22-13-11-20(12-14-22)25(31)21-7-4-8-24(18-21)30-26(32)29-17-5-6-19-9-15-23(28)16-10-19/h4,7-16,18H,5-6,17H2,1-3H3,(H2,29,30,32)
InChIKeyBBGPBUKRQLONNS-UHFFFAOYSA-N
MW465.06 g/mol
LogP6.79
Rot. Bonds7

About 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-chlorophenyl)propyl]thiourea

1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-chlorophenyl)propyl]thiourea (PubChem CID 100673124) has the molecular formula C27H29ClN2OS and a molecular weight of 465.06 g/mol. Its IUPAC name is 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-chlorophenyl)propyl]thiourea.

Molecular Properties

Compound Name1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-chlorophenyl)propyl]thiourea
PubChem CID100673124
Molecular FormulaC27H29ClN2OS
Molecular Weight465.06 g/mol
Exact Mass464.17
IUPAC Name1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-chlorophenyl)propyl]thiourea
SMILESCC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCCCc3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C27H29ClN2OS/c1-27(2,3)22-13-11-20(12-14-22)25(31)21-7-4-8-24(18-21)30-26(32)29-17-5-6-19-9-15-23(28)16-10-19/h4,7-16,18H,5-6,17H2,1-3H3,(H2,29,30,32)
InChIKeyBBGPBUKRQLONNS-UHFFFAOYSA-N
XLogP6.79
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.06
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
CID 100756802
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100698016
1-[3-(4-chlorophenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100672636
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
CID 100737360
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea
CID 100755782
1-[3-(4-chlorophenyl)propyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100673188
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(4-morpholin-4-ylphenyl)methyl]thiourea
CID 100625557
1-(3-chloro-4-methylphenyl)-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100672727
1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100673593
(2R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-chlorophenoxy)propanamide
CID 94016671
N-[3-(4-tert-butylbenzoyl)phenyl]-4-chlorobenzenesulfonamide
CID 92682052
1-[3-(4-tert-butylphenyl)propanoylamino]-3-(3-chlorophenyl)thiourea
CID 9376702

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-chlorophenyl)propyl]thiourea?
The IUPAC name of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-chlorophenyl)propyl]thiourea (CID 100673124) is 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-chlorophenyl)propyl]thiourea.
What is the SMILES notation for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-chlorophenyl)propyl]thiourea?
The canonical SMILES for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-chlorophenyl)propyl]thiourea is CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCCCc3ccc(Cl)cc3)c2)cc1.
What is the InChIKey of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-chlorophenyl)propyl]thiourea?
The InChIKey is BBGPBUKRQLONNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2OS/c1-27(2,3)22-13-11-20(12-14-22)25(31)21-7-4-8-24(18-21)30-26(32)29-17-5-6-19-9-15-23(28)16-10-19/h4,7-16,18H,5-6,17H2,1-3H3,(H2,29,30,32).
What are the key properties of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-chlorophenyl)propyl]thiourea?
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-chlorophenyl)propyl]thiourea has a molecular weight of 465.06 g/mol, XLogP of 6.79, 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-[3-(4-chlorophenyl)propyl]thiourea is sourced from PubChem (CID 100673124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).