1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[5-chloro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfanylurea

C20H26Cl2N2O2S2 — CID 145387790

IUPAC1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[5-chloro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfanylurea
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NSc1cc(C(C)(C)O)c(Cl)s1
InChIInChI=1S/C20H26Cl2N2O2S2/c1-10(2)13-7-12(21)8-14(11(3)4)17(13)23-19(25)24-28-16-9-15(18(22)27-16)20(5,6)26/h7-11,26H,1-6H3,(H2,23,24,25)
InChIKeyFTXYACXRVAXJTK-UHFFFAOYSA-N
MW461.48 g/mol
LogP7.36
Rot. Bonds6

About 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[5-chloro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfanylurea

1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[5-chloro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfanylurea (PubChem CID 145387790) has the molecular formula C20H26Cl2N2O2S2 and a molecular weight of 461.48 g/mol. Its IUPAC name is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[5-chloro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfanylurea.

Molecular Properties

Compound Name1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[5-chloro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfanylurea
PubChem CID145387790
Molecular FormulaC20H26Cl2N2O2S2
Molecular Weight461.48 g/mol
Exact Mass460.08
IUPAC Name1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[5-chloro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfanylurea
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NSc1cc(C(C)(C)O)c(Cl)s1
InChIInChI=1S/C20H26Cl2N2O2S2/c1-10(2)13-7-12(21)8-14(11(3)4)17(13)23-19(25)24-28-16-9-15(18(22)27-16)20(5,6)26/h7-11,26H,1-6H3,(H2,23,24,25)
InChIKeyFTXYACXRVAXJTK-UHFFFAOYSA-N
XLogP7.36
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.48
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylurea
CID 145387746
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-cyano-5-(2-hydroxypropan-2-yl)phenyl]sulfanylurea
CID 167147932
sodium;1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea;hydride
CID 172875133
2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylacetamide
CID 167253887
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-methylazetidin-3-yl)sulfonylurea
CID 155121072
cyanamide;1-[2,6-di(propan-2-yl)phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylurea
CID 142490268
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(3,6-dimethoxypyridazin-4-yl)sulfonylurea
CID 155076475
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-methyl-2-oxoazetidin-3-yl)sulfonylurea
CID 137402995
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[4-fluoro-3-(1-hydroxyethyl)phenyl]sulfonylurea
CID 18461669
1-(3-acetyl-4-fluorophenyl)sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea
CID 18461600
N-[3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]pyrazin-2-yl]acetamide
CID 155076509
tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2,4,6-trichlorophenyl)carbamoylamino]propanoate
CID 4985253

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[5-chloro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfanylurea?
The IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[5-chloro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfanylurea (CID 145387790) is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[5-chloro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfanylurea.
What is the SMILES notation for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[5-chloro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfanylurea?
The canonical SMILES for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[5-chloro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfanylurea is CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NSc1cc(C(C)(C)O)c(Cl)s1.
What is the InChIKey of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[5-chloro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfanylurea?
The InChIKey is FTXYACXRVAXJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N2O2S2/c1-10(2)13-7-12(21)8-14(11(3)4)17(13)23-19(25)24-28-16-9-15(18(22)27-16)20(5,6)26/h7-11,26H,1-6H3,(H2,23,24,25).
What are the key properties of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[5-chloro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfanylurea?
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[5-chloro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfanylurea has a molecular weight of 461.48 g/mol, XLogP of 7.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[5-chloro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfanylurea is sourced from PubChem (CID 145387790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).