1-(4-methoxy-2-methylphenyl)sulfonyl-3-propylthiourea

C12H18N2O3S2 — CID 3052130

IUPAC1-(4-methoxy-2-methylphenyl)sulfonyl-3-propylthiourea
SMILESCCCNC(=S)NS(=O)(=O)c1ccc(OC)cc1C
InChIInChI=1S/C12H18N2O3S2/c1-4-7-13-12(18)14-19(15,16)11-6-5-10(17-3)8-9(11)2/h5-6,8H,4,7H2,1-3H3,(H2,13,14,18)
InChIKeyXSAZXNRVOHGFDJ-UHFFFAOYSA-N
MW302.42 g/mol
LogP1.57
Rot. Bonds5

About 1-(4-methoxy-2-methylphenyl)sulfonyl-3-propylthiourea

1-(4-methoxy-2-methylphenyl)sulfonyl-3-propylthiourea (PubChem CID 3052130) has the molecular formula C12H18N2O3S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-(4-methoxy-2-methylphenyl)sulfonyl-3-propylthiourea.

Molecular Properties

Compound Name1-(4-methoxy-2-methylphenyl)sulfonyl-3-propylthiourea
PubChem CID3052130
Molecular FormulaC12H18N2O3S2
Molecular Weight302.42 g/mol
Exact Mass302.08
IUPAC Name1-(4-methoxy-2-methylphenyl)sulfonyl-3-propylthiourea
SMILESCCCNC(=S)NS(=O)(=O)c1ccc(OC)cc1C
InChIInChI=1S/C12H18N2O3S2/c1-4-7-13-12(18)14-19(15,16)11-6-5-10(17-3)8-9(11)2/h5-6,8H,4,7H2,1-3H3,(H2,13,14,18)
InChIKeyXSAZXNRVOHGFDJ-UHFFFAOYSA-N
XLogP1.57
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2-methylphenyl)sulfonyl-3-propylthiourea?
The IUPAC name of 1-(4-methoxy-2-methylphenyl)sulfonyl-3-propylthiourea (CID 3052130) is 1-(4-methoxy-2-methylphenyl)sulfonyl-3-propylthiourea.
What is the SMILES notation for 1-(4-methoxy-2-methylphenyl)sulfonyl-3-propylthiourea?
The canonical SMILES for 1-(4-methoxy-2-methylphenyl)sulfonyl-3-propylthiourea is CCCNC(=S)NS(=O)(=O)c1ccc(OC)cc1C.
What is the InChIKey of 1-(4-methoxy-2-methylphenyl)sulfonyl-3-propylthiourea?
The InChIKey is XSAZXNRVOHGFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S2/c1-4-7-13-12(18)14-19(15,16)11-6-5-10(17-3)8-9(11)2/h5-6,8H,4,7H2,1-3H3,(H2,13,14,18).
What are the key properties of 1-(4-methoxy-2-methylphenyl)sulfonyl-3-propylthiourea?
1-(4-methoxy-2-methylphenyl)sulfonyl-3-propylthiourea has a molecular weight of 302.42 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2-methylphenyl)sulfonyl-3-propylthiourea is sourced from PubChem (CID 3052130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).