1-(4-ethylphenyl)-3-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea

C21H28N2OS — CID 100656058

IUPAC1-(4-ethylphenyl)-3-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
SMILESCCc1ccc(NC(=S)N[C@H](CC(C)C)c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H28N2OS/c1-5-16-6-10-18(11-7-16)22-21(25)23-20(14-15(2)3)17-8-12-19(24-4)13-9-17/h6-13,15,20H,5,14H2,1-4H3,(H2,22,23,25)/t20-/m1/s1
InChIKeyLWJLGSXDDNBULD-HXUWFJFHSA-N
MW356.54 g/mol
LogP5.33
Rot. Bonds7

About 1-(4-ethylphenyl)-3-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea

1-(4-ethylphenyl)-3-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea (PubChem CID 100656058) has the molecular formula C21H28N2OS and a molecular weight of 356.54 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
PubChem CID100656058
Molecular FormulaC21H28N2OS
Molecular Weight356.54 g/mol
Exact Mass356.19
IUPAC Name1-(4-ethylphenyl)-3-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
SMILESCCc1ccc(NC(=S)N[C@H](CC(C)C)c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H28N2OS/c1-5-16-6-10-18(11-7-16)22-21(25)23-20(14-15(2)3)17-8-12-19(24-4)13-9-17/h6-13,15,20H,5,14H2,1-4H3,(H2,22,23,25)/t20-/m1/s1
InChIKeyLWJLGSXDDNBULD-HXUWFJFHSA-N
XLogP5.33
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.54
LogP ≤ 55.33
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

1-(4-ethoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 100655920
1-(4-chlorophenyl)-3-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 100655735
1-(4-cyclopentyloxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 133215676
1-(3-ethoxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 133215662
1-(4-bromo-3-methylphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 100656269
1-[1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-methylphenyl)thiourea
CID 133215619
1-(4-chlorophenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 92693805
1-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 84955505
1-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 133215502
1-[(1R)-1-(4-methoxyphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100652076
1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100652435
1-[(1S)-3-methyl-1-phenylbutyl]-3-phenylthiourea
CID 92679253

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea?
The IUPAC name of 1-(4-ethylphenyl)-3-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea (CID 100656058) is 1-(4-ethylphenyl)-3-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea is CCc1ccc(NC(=S)N[C@H](CC(C)C)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea?
The InChIKey is LWJLGSXDDNBULD-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H28N2OS/c1-5-16-6-10-18(11-7-16)22-21(25)23-20(14-15(2)3)17-8-12-19(24-4)13-9-17/h6-13,15,20H,5,14H2,1-4H3,(H2,22,23,25)/t20-/m1/s1.
What are the key properties of 1-(4-ethylphenyl)-3-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea?
1-(4-ethylphenyl)-3-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea has a molecular weight of 356.54 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea is sourced from PubChem (CID 100656058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).