1-(2-butylsulfanylethyl)-3-[(2Z)-2-(hydroxymethylidene)-1,3-dioxoinden-5-yl]urea

C17H20N2O4S — CID 22095969

IUPAC1-(2-butylsulfanylethyl)-3-[(2Z)-2-(hydroxymethylidene)-1,3-dioxoinden-5-yl]urea
SMILESCCCCSCCNC(=O)Nc1ccc2c(c1)C(=O)/C(=C\O)C2=O
InChIInChI=1S/C17H20N2O4S/c1-2-3-7-24-8-6-18-17(23)19-11-4-5-12-13(9-11)16(22)14(10-20)15(12)21/h4-5,9-10,20H,2-3,6-8H2,1H3,(H2,18,19,23)/b14-10-
InChIKeyBFPXBEVUEPDTOH-UVTDQMKNSA-N
MW348.42 g/mol
LogP3.16
Rot. Bonds7

About 1-(2-butylsulfanylethyl)-3-[(2Z)-2-(hydroxymethylidene)-1,3-dioxoinden-5-yl]urea

1-(2-butylsulfanylethyl)-3-[(2Z)-2-(hydroxymethylidene)-1,3-dioxoinden-5-yl]urea (PubChem CID 22095969) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 1-(2-butylsulfanylethyl)-3-[(2Z)-2-(hydroxymethylidene)-1,3-dioxoinden-5-yl]urea.

Molecular Properties

Compound Name1-(2-butylsulfanylethyl)-3-[(2Z)-2-(hydroxymethylidene)-1,3-dioxoinden-5-yl]urea
PubChem CID22095969
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name1-(2-butylsulfanylethyl)-3-[(2Z)-2-(hydroxymethylidene)-1,3-dioxoinden-5-yl]urea
SMILESCCCCSCCNC(=O)Nc1ccc2c(c1)C(=O)/C(=C\O)C2=O
InChIInChI=1S/C17H20N2O4S/c1-2-3-7-24-8-6-18-17(23)19-11-4-5-12-13(9-11)16(22)14(10-20)15(12)21/h4-5,9-10,20H,2-3,6-8H2,1H3,(H2,18,19,23)/b14-10-
InChIKeyBFPXBEVUEPDTOH-UVTDQMKNSA-N
XLogP3.16
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-N-(2-butylsulfanylethyl)-2-ethylidene-1,3-dioxoindene-5-carboxamide
CID 20713412
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1-butyl-3-(3-ethyl-4-methylphenyl)urea
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1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea
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4-(butylcarbamoylamino)-N-propan-2-ylbenzamide
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1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(9-oxofluoren-2-yl)urea
CID 19259078
1-hexyl-3-(4-methyl-3-nitrophenyl)urea
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butyl 4-(2-benzylsulfanylethylcarbamoylamino)benzoate
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Frequently Asked Questions

What is the IUPAC name of 1-(2-butylsulfanylethyl)-3-[(2Z)-2-(hydroxymethylidene)-1,3-dioxoinden-5-yl]urea?
The IUPAC name of 1-(2-butylsulfanylethyl)-3-[(2Z)-2-(hydroxymethylidene)-1,3-dioxoinden-5-yl]urea (CID 22095969) is 1-(2-butylsulfanylethyl)-3-[(2Z)-2-(hydroxymethylidene)-1,3-dioxoinden-5-yl]urea.
What is the SMILES notation for 1-(2-butylsulfanylethyl)-3-[(2Z)-2-(hydroxymethylidene)-1,3-dioxoinden-5-yl]urea?
The canonical SMILES for 1-(2-butylsulfanylethyl)-3-[(2Z)-2-(hydroxymethylidene)-1,3-dioxoinden-5-yl]urea is CCCCSCCNC(=O)Nc1ccc2c(c1)C(=O)/C(=C\O)C2=O.
What is the InChIKey of 1-(2-butylsulfanylethyl)-3-[(2Z)-2-(hydroxymethylidene)-1,3-dioxoinden-5-yl]urea?
The InChIKey is BFPXBEVUEPDTOH-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-2-3-7-24-8-6-18-17(23)19-11-4-5-12-13(9-11)16(22)14(10-20)15(12)21/h4-5,9-10,20H,2-3,6-8H2,1H3,(H2,18,19,23)/b14-10-.
What are the key properties of 1-(2-butylsulfanylethyl)-3-[(2Z)-2-(hydroxymethylidene)-1,3-dioxoinden-5-yl]urea?
1-(2-butylsulfanylethyl)-3-[(2Z)-2-(hydroxymethylidene)-1,3-dioxoinden-5-yl]urea has a molecular weight of 348.42 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butylsulfanylethyl)-3-[(2Z)-2-(hydroxymethylidene)-1,3-dioxoinden-5-yl]urea is sourced from PubChem (CID 22095969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).