1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea

C17H20N2O4S2 — CID 72866297

IUPAC1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
SMILESCC1(NC(=O)Nc2ccc(SCc3ccco3)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C17H20N2O4S2/c1-17(8-10-25(21,22)12-17)19-16(20)18-13-4-6-15(7-5-13)24-11-14-3-2-9-23-14/h2-7,9H,8,10-12H2,1H3,(H2,18,19,20)
InChIKeyKSRDFRHDIQKGTQ-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.27
Rot. Bonds5

About 1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea

1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea (PubChem CID 72866297) has the molecular formula C17H20N2O4S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
PubChem CID72866297
Molecular FormulaC17H20N2O4S2
Molecular Weight380.49 g/mol
Exact Mass380.09
IUPAC Name1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
SMILESCC1(NC(=O)Nc2ccc(SCc3ccco3)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C17H20N2O4S2/c1-17(8-10-25(21,22)12-17)19-16(20)18-13-4-6-15(7-5-13)24-11-14-3-2-9-23-14/h2-7,9H,8,10-12H2,1H3,(H2,18,19,20)
InChIKeyKSRDFRHDIQKGTQ-UHFFFAOYSA-N
XLogP3.27
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-[(3S)-1-oxaspiro[4.4]nonan-3-yl]urea
CID 97438150
1-[4-(4-aminophenyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
CID 43828014
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16510910
3-[(4-chlorophenyl)sulfanylmethyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-benzofuran-2-carboxamide
CID 55331723
(E)-3-(furan-2-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide
CID 18155683
2-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 34274909
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 40776538
2-(dibenzylamino)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 78761765
N-[1-(furan-2-yl)propyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 55097821
2-bromo-N-(3-methyl-1,1-dioxothiolan-3-yl)furan-3-carboxamide
CID 106853081
1-[4-(4-aminophenyl)sulfanylphenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
CID 102566823
1-(4-hydroxyphenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 7106340

Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea (CID 72866297) is 1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea is CC1(NC(=O)Nc2ccc(SCc3ccco3)cc2)CCS(=O)(=O)C1.
What is the InChIKey of 1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The InChIKey is KSRDFRHDIQKGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S2/c1-17(8-10-25(21,22)12-17)19-16(20)18-13-4-6-15(7-5-13)24-11-14-3-2-9-23-14/h2-7,9H,8,10-12H2,1H3,(H2,18,19,20).
What are the key properties of 1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea has a molecular weight of 380.49 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 72866297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).