1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea

C26H30N2S2 — CID 100746717

IUPAC1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESCc1ccc([C@H](NC(=S)Nc2ccc(CSc3ccccc3)cc2)C(C)C)c(C)c1
InChIInChI=1S/C26H30N2S2/c1-18(2)25(24-15-10-19(3)16-20(24)4)28-26(29)27-22-13-11-21(12-14-22)17-30-23-8-6-5-7-9-23/h5-16,18,25H,17H2,1-4H3,(H2,27,28,29)/t25-/m1/s1
InChIKeyNQXMSWIFBBYUES-RUZDIDTESA-N
MW434.67 g/mol
LogP7.28
Rot. Bonds7

About 1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea

1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (PubChem CID 100746717) has the molecular formula C26H30N2S2 and a molecular weight of 434.67 g/mol. Its IUPAC name is 1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
PubChem CID100746717
Molecular FormulaC26H30N2S2
Molecular Weight434.67 g/mol
Exact Mass434.19
IUPAC Name1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESCc1ccc([C@H](NC(=S)Nc2ccc(CSc3ccccc3)cc2)C(C)C)c(C)c1
InChIInChI=1S/C26H30N2S2/c1-18(2)25(24-15-10-19(3)16-20(24)4)28-26(29)27-22-13-11-21(12-14-22)17-30-23-8-6-5-7-9-23/h5-16,18,25H,17H2,1-4H3,(H2,27,28,29)/t25-/m1/s1
InChIKeyNQXMSWIFBBYUES-RUZDIDTESA-N
XLogP7.28
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.67
LogP ≤ 57.28
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-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100650455
1-[1-(4-methylphenoxy)propan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 133154759
1-[(2S)-4-phenylbutan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100662034
1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-fluorophenyl)thiourea
CID 100746704
1-phenyl-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 1316504
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100646112
1-(3-bromophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746464
1-(2,4-dimethylphenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746365
1-(2,4-dimethylphenyl)-3-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746361
1-(2,5-dimethylphenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746373
1-(2-chlorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746421
1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-methoxyphenyl)thiourea
CID 100746500

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The IUPAC name of 1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (CID 100746717) is 1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The canonical SMILES for 1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea is Cc1ccc([C@H](NC(=S)Nc2ccc(CSc3ccccc3)cc2)C(C)C)c(C)c1.
What is the InChIKey of 1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The InChIKey is NQXMSWIFBBYUES-RUZDIDTESA-N. The full InChI is InChI=1S/C26H30N2S2/c1-18(2)25(24-15-10-19(3)16-20(24)4)28-26(29)27-22-13-11-21(12-14-22)17-30-23-8-6-5-7-9-23/h5-16,18,25H,17H2,1-4H3,(H2,27,28,29)/t25-/m1/s1.
What are the key properties of 1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea has a molecular weight of 434.67 g/mol, XLogP of 7.28, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea is sourced from PubChem (CID 100746717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).