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

C21H29FN2O2S2 — CID 145387746

IUPAC1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylurea
SMILESCc1sc(SNC(=O)Nc2c(C(C)C)ccc(F)c2C(C)C)cc1C(C)(C)O
InChIInChI=1S/C21H29FN2O2S2/c1-11(2)14-8-9-16(22)18(12(3)4)19(14)23-20(25)24-28-17-10-15(13(5)27-17)21(6,7)26/h8-12,26H,1-7H3,(H2,23,24,25)
InChIKeyNRKXXFJMIBFPQC-UHFFFAOYSA-N
MW424.61 g/mol
LogP6.50
Rot. Bonds6

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

1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylurea (PubChem CID 145387746) has the molecular formula C21H29FN2O2S2 and a molecular weight of 424.61 g/mol. Its IUPAC name is 1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylurea.

Molecular Properties

Compound Name1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylurea
PubChem CID145387746
Molecular FormulaC21H29FN2O2S2
Molecular Weight424.61 g/mol
Exact Mass424.17
IUPAC Name1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylurea
SMILESCc1sc(SNC(=O)Nc2c(C(C)C)ccc(F)c2C(C)C)cc1C(C)(C)O
InChIInChI=1S/C21H29FN2O2S2/c1-11(2)14-8-9-16(22)18(12(3)4)19(14)23-20(25)24-28-17-10-15(13(5)27-17)21(6,7)26/h8-12,26H,1-7H3,(H2,23,24,25)
InChIKeyNRKXXFJMIBFPQC-UHFFFAOYSA-N
XLogP6.50
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.61
LogP ≤ 56.50
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-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[5-chloro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfanylurea
CID 145387790
2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylacetamide
CID 167253887
1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(4E)-4-hydroxyimino-6,7-dihydro-5H-1-benzofuran-2-yl]sulfonyl]urea
CID 155577932
cyanamide;1-[2,6-di(propan-2-yl)phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylurea
CID 142490268
N-[3-fluoro-2,6-di(propan-2-yl)phenyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 175829616
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-cyano-5-(2-hydroxypropan-2-yl)phenyl]sulfanylurea
CID 167147932
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
N-[3-chloro-2,6-di(propan-2-yl)phenyl]acetamide;ethane
CID 145387733
1-[3-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one
CID 146613098
2-(5-aminosulfanyl-2-methylfuran-3-yl)propan-2-ol;1-N'-[3-fluoro-4-methyl-2,6-di(propan-2-yl)phenyl]ethene-1,1-diamine
CID 142522977
2-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid
CID 117328561
2-(5-aminosulfanyl-1,3-thiazol-2-yl)propan-2-ol;[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea
CID 154662070

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylurea?
The IUPAC name of 1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylurea (CID 145387746) is 1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylurea.
What is the SMILES notation for 1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylurea?
The canonical SMILES for 1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylurea is Cc1sc(SNC(=O)Nc2c(C(C)C)ccc(F)c2C(C)C)cc1C(C)(C)O.
What is the InChIKey of 1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylurea?
The InChIKey is NRKXXFJMIBFPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O2S2/c1-11(2)14-8-9-16(22)18(12(3)4)19(14)23-20(25)24-28-17-10-15(13(5)27-17)21(6,7)26/h8-12,26H,1-7H3,(H2,23,24,25).
What are the key properties of 1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylurea?
1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylurea has a molecular weight of 424.61 g/mol, XLogP of 6.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylurea is sourced from PubChem (CID 145387746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).