1-[1-(4-methylphenoxy)propan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea

C24H26N2OS2 — CID 133154759

IUPAC1-[1-(4-methylphenoxy)propan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESCc1ccc(OCC(C)NC(=S)Nc2ccc(CSc3ccccc3)cc2)cc1
InChIInChI=1S/C24H26N2OS2/c1-18-8-14-22(15-9-18)27-16-19(2)25-24(28)26-21-12-10-20(11-13-21)17-29-23-6-4-3-5-7-23/h3-15,19H,16-17H2,1-2H3,(H2,25,26,28)
InChIKeyUPXGYUMUWCHZLH-UHFFFAOYSA-N
MW422.62 g/mol
LogP6.04
Rot. Bonds8

About 1-[1-(4-methylphenoxy)propan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea

1-[1-(4-methylphenoxy)propan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (PubChem CID 133154759) has the molecular formula C24H26N2OS2 and a molecular weight of 422.62 g/mol. Its IUPAC name is 1-[1-(4-methylphenoxy)propan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[1-(4-methylphenoxy)propan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
PubChem CID133154759
Molecular FormulaC24H26N2OS2
Molecular Weight422.62 g/mol
Exact Mass422.15
IUPAC Name1-[1-(4-methylphenoxy)propan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESCc1ccc(OCC(C)NC(=S)Nc2ccc(CSc3ccccc3)cc2)cc1
InChIInChI=1S/C24H26N2OS2/c1-18-8-14-22(15-9-18)27-16-19(2)25-24(28)26-21-12-10-20(11-13-21)17-29-23-6-4-3-5-7-23/h3-15,19H,16-17H2,1-2H3,(H2,25,26,28)
InChIKeyUPXGYUMUWCHZLH-UHFFFAOYSA-N
XLogP6.04
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.62
LogP ≤ 56.04
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

1-[(2R)-1-(4-methylphenoxy)propan-2-yl]-3-phenylthiourea
CID 99997474
1-(4-methoxyphenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100707948
1-[(2S)-4-phenylbutan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100662034
1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100650455
1-[1-(4-methylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea
CID 133154726
1-[1-(4-methylphenoxy)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 133154764
N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-phenylsulfanylacetamide
CID 99998889
1-(3,4-dimethylphenyl)-3-[1-(4-methylphenoxy)propan-2-yl]thiourea
CID 133154738
1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100746717
1-[(2R)-1-(2-methylphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea
CID 99643583
1-phenyl-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 1316504
1-[(1R)-1-(4-methoxyphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100652076

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenoxy)propan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The IUPAC name of 1-[1-(4-methylphenoxy)propan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (CID 133154759) is 1-[1-(4-methylphenoxy)propan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.
What is the SMILES notation for 1-[1-(4-methylphenoxy)propan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The canonical SMILES for 1-[1-(4-methylphenoxy)propan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea is Cc1ccc(OCC(C)NC(=S)Nc2ccc(CSc3ccccc3)cc2)cc1.
What is the InChIKey of 1-[1-(4-methylphenoxy)propan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The InChIKey is UPXGYUMUWCHZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2OS2/c1-18-8-14-22(15-9-18)27-16-19(2)25-24(28)26-21-12-10-20(11-13-21)17-29-23-6-4-3-5-7-23/h3-15,19H,16-17H2,1-2H3,(H2,25,26,28).
What are the key properties of 1-[1-(4-methylphenoxy)propan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
1-[1-(4-methylphenoxy)propan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea has a molecular weight of 422.62 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenoxy)propan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea is sourced from PubChem (CID 133154759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).