benzyl N-[3,4-dihydroxy-4-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]butyl]carbamate

C21H23N3O4S — CID 171889240

IUPACbenzyl N-[3,4-dihydroxy-4-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]butyl]carbamate
SMILESO=C(NCCC(O)C(O)c1ccc(-n2cc[nH]c2=S)cc1)OCc1ccccc1
InChIInChI=1S/C21H23N3O4S/c25-18(10-11-23-21(27)28-14-15-4-2-1-3-5-15)19(26)16-6-8-17(9-7-16)24-13-12-22-20(24)29/h1-9,12-13,18-19,25-26H,10-11,14H2,(H,22,29)(H,23,27)
InChIKeyQGLPFEDXCKFGFY-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.25
Rot. Bonds8

About benzyl N-[3,4-dihydroxy-4-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]butyl]carbamate

benzyl N-[3,4-dihydroxy-4-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]butyl]carbamate (PubChem CID 171889240) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is benzyl N-[3,4-dihydroxy-4-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3,4-dihydroxy-4-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]butyl]carbamate
PubChem CID171889240
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Namebenzyl N-[3,4-dihydroxy-4-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]butyl]carbamate
SMILESO=C(NCCC(O)C(O)c1ccc(-n2cc[nH]c2=S)cc1)OCc1ccccc1
InChIInChI=1S/C21H23N3O4S/c25-18(10-11-23-21(27)28-14-15-4-2-1-3-5-15)19(26)16-6-8-17(9-7-16)24-13-12-22-20(24)29/h1-9,12-13,18-19,25-26H,10-11,14H2,(H,22,29)(H,23,27)
InChIKeyQGLPFEDXCKFGFY-UHFFFAOYSA-N
XLogP3.25
TPSA99.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-[4-(hydrazinecarbonyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888820
benzyl N-[4-(4-cyanophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888151
benzyl N-[3,4-dihydroxy-4-[4-(methylcarbamoyl)phenyl]butyl]carbamate
CID 171888918
benzyl N-[3,4-dihydroxy-4-[4-(2-methylpropanoyl)phenyl]butyl]carbamate
CID 171889018
benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate
CID 171887825
benzyl N-[4-(4-butylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888676
benzyl N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888269
5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-fluorobenzoic acid
CID 171888685
benzyl N-[4-[4-fluoro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888327
benzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171887865
benzyl N-[4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171889172
5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-2-carboxylic acid
CID 171888514

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3,4-dihydroxy-4-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]butyl]carbamate?
The IUPAC name of benzyl N-[3,4-dihydroxy-4-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]butyl]carbamate (CID 171889240) is benzyl N-[3,4-dihydroxy-4-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]butyl]carbamate.
What is the SMILES notation for benzyl N-[3,4-dihydroxy-4-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]butyl]carbamate?
The canonical SMILES for benzyl N-[3,4-dihydroxy-4-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]butyl]carbamate is O=C(NCCC(O)C(O)c1ccc(-n2cc[nH]c2=S)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3,4-dihydroxy-4-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]butyl]carbamate?
The InChIKey is QGLPFEDXCKFGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c25-18(10-11-23-21(27)28-14-15-4-2-1-3-5-15)19(26)16-6-8-17(9-7-16)24-13-12-22-20(24)29/h1-9,12-13,18-19,25-26H,10-11,14H2,(H,22,29)(H,23,27).
What are the key properties of benzyl N-[3,4-dihydroxy-4-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]butyl]carbamate?
benzyl N-[3,4-dihydroxy-4-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]butyl]carbamate has a molecular weight of 413.50 g/mol, XLogP of 3.25, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3,4-dihydroxy-4-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]butyl]carbamate is sourced from PubChem (CID 171889240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).