1-[1-(4-methylsulfonylphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea

C20H26N2O3S2 — CID 133216709

IUPAC1-[1-(4-methylsulfonylphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
SMILESCCC(NC(=S)Nc1ccc(OC(C)C)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H26N2O3S2/c1-5-19(15-6-12-18(13-7-15)27(4,23)24)22-20(26)21-16-8-10-17(11-9-16)25-14(2)3/h6-14,19H,5H2,1-4H3,(H2,21,22,26)
InChIKeyKHQRJORFYQCVLS-UHFFFAOYSA-N
MW406.57 g/mol
LogP4.32
Rot. Bonds7

About 1-[1-(4-methylsulfonylphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea

1-[1-(4-methylsulfonylphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea (PubChem CID 133216709) has the molecular formula C20H26N2O3S2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 1-[1-(4-methylsulfonylphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea.

Molecular Properties

Compound Name1-[1-(4-methylsulfonylphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
PubChem CID133216709
Molecular FormulaC20H26N2O3S2
Molecular Weight406.57 g/mol
Exact Mass406.14
IUPAC Name1-[1-(4-methylsulfonylphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
SMILESCCC(NC(=S)Nc1ccc(OC(C)C)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H26N2O3S2/c1-5-19(15-6-12-18(13-7-15)27(4,23)24)22-20(26)21-16-8-10-17(11-9-16)25-14(2)3/h6-14,19H,5H2,1-4H3,(H2,21,22,26)
InChIKeyKHQRJORFYQCVLS-UHFFFAOYSA-N
XLogP4.32
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzamide
CID 100735961
1-(3-methylphenyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea
CID 133216656
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea
CID 133216677
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylsulfonylphenyl)propyl]thiourea
CID 100735434
ethyl 2-chloro-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate
CID 100735773
1-(4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]thiourea
CID 78690468
ethyl 3-[[(1S)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate
CID 100735642
1-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 84955505
1-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 133215502
1-(4-chlorophenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 92693805
1-[(1R)-1-phenylpropyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100649697
1-(5-methyl-2-pyridinyl)-3-[(1S)-1-(4-methylsulfonylphenyl)propyl]thiourea
CID 100736006

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylsulfonylphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea?
The IUPAC name of 1-[1-(4-methylsulfonylphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea (CID 133216709) is 1-[1-(4-methylsulfonylphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea.
What is the SMILES notation for 1-[1-(4-methylsulfonylphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea?
The canonical SMILES for 1-[1-(4-methylsulfonylphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea is CCC(NC(=S)Nc1ccc(OC(C)C)cc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-[1-(4-methylsulfonylphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea?
The InChIKey is KHQRJORFYQCVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S2/c1-5-19(15-6-12-18(13-7-15)27(4,23)24)22-20(26)21-16-8-10-17(11-9-16)25-14(2)3/h6-14,19H,5H2,1-4H3,(H2,21,22,26).
What are the key properties of 1-[1-(4-methylsulfonylphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea?
1-[1-(4-methylsulfonylphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea has a molecular weight of 406.57 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylsulfonylphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea is sourced from PubChem (CID 133216709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).