2-[3-[[4-(ethylcarbamothioylamino)phenyl]methyl]-4,7-bis(hydroxymethyl)-1,4,7-triazonan-1-yl]acetic acid

C20H33N5O4S — CID 59871989

IUPAC2-[3-[[4-(ethylcarbamothioylamino)phenyl]methyl]-4,7-bis(hydroxymethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESCCNC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CO)CCN2CO)cc1
InChIInChI=1S/C20H33N5O4S/c1-2-21-20(30)22-17-5-3-16(4-6-17)11-18-12-24(13-19(28)29)8-7-23(14-26)9-10-25(18)15-27/h3-6,18,26-27H,2,7-15H2,1H3,(H,28,29)(H2,21,22,30)
InChIKeyZLNOBZVDDMRIGO-UHFFFAOYSA-N
MW439.58 g/mol
LogP-0.19
Rot. Bonds8

About 2-[3-[[4-(ethylcarbamothioylamino)phenyl]methyl]-4,7-bis(hydroxymethyl)-1,4,7-triazonan-1-yl]acetic acid

2-[3-[[4-(ethylcarbamothioylamino)phenyl]methyl]-4,7-bis(hydroxymethyl)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 59871989) has the molecular formula C20H33N5O4S and a molecular weight of 439.58 g/mol. Its IUPAC name is 2-[3-[[4-(ethylcarbamothioylamino)phenyl]methyl]-4,7-bis(hydroxymethyl)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[4-(ethylcarbamothioylamino)phenyl]methyl]-4,7-bis(hydroxymethyl)-1,4,7-triazonan-1-yl]acetic acid
PubChem CID59871989
Molecular FormulaC20H33N5O4S
Molecular Weight439.58 g/mol
Exact Mass439.23
IUPAC Name2-[3-[[4-(ethylcarbamothioylamino)phenyl]methyl]-4,7-bis(hydroxymethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESCCNC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CO)CCN2CO)cc1
InChIInChI=1S/C20H33N5O4S/c1-2-21-20(30)22-17-5-3-16(4-6-17)11-18-12-24(13-19(28)29)8-7-23(14-26)9-10-25(18)15-27/h3-6,18,26-27H,2,7-15H2,1H3,(H,28,29)(H2,21,22,30)
InChIKeyZLNOBZVDDMRIGO-UHFFFAOYSA-N
XLogP-0.19
TPSA111.54 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 5-0.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis(2-[4,7-bis(carboxymethyl)-5-[[4-(ethylcarbamothioylamino)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid);methane
CID 160633198
2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium
CID 166501513
2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 166501528
2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-6-[[4-(ethanethioylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 142509224
2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[3-[2-[ethyl-[2-[3-[2-[2-[2-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tris(yttrium)
CID 167579235
2-[4,7,10-tris(carboxymethyl)-6-[[4-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 102591736
2-[6-[[4-(aminocarbamothioylamino)phenyl]methyl]-4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 167249273
2-[7,10-bis(carboxymethyl)-6-[[4-(cyclooctylcarbamothioylamino)phenyl]methyl]-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 167140825
2-[3,9-bis(carboxymethyl)-4-[[4-(ethanethioylamino)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid
CID 123707308
(2S)-2-[[(1S)-1-carboxy-5-[8-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid;lutetium(3+)
CID 71494107
2-[(9S)-7,10-bis(carboxymethyl)-9-[[4-(prop-1-en-2-ylamino)phenyl]methyl]-1-oxa-4,7,10-triazacyclododec-4-yl]acetic acid
CID 126693306
2-[4,7,10-tris(carboxymethyl)-6-[[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 102297961

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(ethylcarbamothioylamino)phenyl]methyl]-4,7-bis(hydroxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[3-[[4-(ethylcarbamothioylamino)phenyl]methyl]-4,7-bis(hydroxymethyl)-1,4,7-triazonan-1-yl]acetic acid (CID 59871989) is 2-[3-[[4-(ethylcarbamothioylamino)phenyl]methyl]-4,7-bis(hydroxymethyl)-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[4-(ethylcarbamothioylamino)phenyl]methyl]-4,7-bis(hydroxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[4-(ethylcarbamothioylamino)phenyl]methyl]-4,7-bis(hydroxymethyl)-1,4,7-triazonan-1-yl]acetic acid is CCNC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CO)CCN2CO)cc1.
What is the InChIKey of 2-[3-[[4-(ethylcarbamothioylamino)phenyl]methyl]-4,7-bis(hydroxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is ZLNOBZVDDMRIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O4S/c1-2-21-20(30)22-17-5-3-16(4-6-17)11-18-12-24(13-19(28)29)8-7-23(14-26)9-10-25(18)15-27/h3-6,18,26-27H,2,7-15H2,1H3,(H,28,29)(H2,21,22,30).
What are the key properties of 2-[3-[[4-(ethylcarbamothioylamino)phenyl]methyl]-4,7-bis(hydroxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
2-[3-[[4-(ethylcarbamothioylamino)phenyl]methyl]-4,7-bis(hydroxymethyl)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 439.58 g/mol, XLogP of -0.19, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(ethylcarbamothioylamino)phenyl]methyl]-4,7-bis(hydroxymethyl)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 59871989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).