1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea

C28H32N2O2S2 — CID 100755782

IUPAC1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea
SMILESCOc1ccc(SCCCNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C28H32N2O2S2/c1-28(2,3)22-11-9-20(10-12-22)26(31)21-7-5-8-23(19-21)30-27(33)29-17-6-18-34-25-15-13-24(32-4)14-16-25/h5,7-16,19H,6,17-18H2,1-4H3,(H2,29,30,33)
InChIKeyGHEPCMPHJIAOAF-UHFFFAOYSA-N
MW492.71 g/mol
LogP6.69
Rot. Bonds9

About 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea

1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea (PubChem CID 100755782) has the molecular formula C28H32N2O2S2 and a molecular weight of 492.71 g/mol. Its IUPAC name is 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea.

Molecular Properties

Compound Name1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea
PubChem CID100755782
Molecular FormulaC28H32N2O2S2
Molecular Weight492.71 g/mol
Exact Mass492.19
IUPAC Name1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea
SMILESCOc1ccc(SCCCNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C28H32N2O2S2/c1-28(2,3)22-11-9-20(10-12-22)26(31)21-7-5-8-23(19-21)30-27(33)29-17-6-18-34-25-15-13-24(32-4)14-16-25/h5,7-16,19H,6,17-18H2,1-4H3,(H2,29,30,33)
InChIKeyGHEPCMPHJIAOAF-UHFFFAOYSA-N
XLogP6.69
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.71
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 100643661
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 133215535
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100698016
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
CID 100756802
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100673124
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
CID 100737360
1-[3-(4-methoxyphenyl)sulfanylpropyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100755456
1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea
CID 100755693
3-[(4-methoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219248
1-(3-bromophenyl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea
CID 100688127
3-[(4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 802596
N-(3-bromophenyl)-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086503

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea?
The IUPAC name of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea (CID 100755782) is 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea.
What is the SMILES notation for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea?
The canonical SMILES for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea is COc1ccc(SCCCNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1.
What is the InChIKey of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea?
The InChIKey is GHEPCMPHJIAOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2S2/c1-28(2,3)22-11-9-20(10-12-22)26(31)21-7-5-8-23(19-21)30-27(33)29-17-6-18-34-25-15-13-24(32-4)14-16-25/h5,7-16,19H,6,17-18H2,1-4H3,(H2,29,30,33).
What are the key properties of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea?
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea has a molecular weight of 492.71 g/mol, XLogP of 6.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea is sourced from PubChem (CID 100755782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).