zinc;propan-2-yl N-(3,4-diethoxyphenyl)carbamate;N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate

C19H29N3O4S4Zn — CID 87493196

IUPACzinc;propan-2-yl N-(3,4-diethoxyphenyl)carbamate;N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate
SMILESCC(CNC(=S)[S-])NC(=S)[S-].CCOc1ccc(NC(=O)OC(C)C)cc1OCC.[Zn+2]
InChIInChI=1S/C14H21NO4.C5H10N2S4.Zn/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4;1-3(7-5(10)11)2-6-4(8)9;/h7-10H,5-6H2,1-4H3,(H,15,16);3H,2H2,1H3,(H2,6,8,9)(H2,7,10,11);/q;;+2/p-2
InChIKeyOFDVMRNLFMMAJD-UHFFFAOYSA-L
MW557.12 g/mol
LogP3.66
Rot. Bonds9

About zinc;propan-2-yl N-(3,4-diethoxyphenyl)carbamate;N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate

zinc;propan-2-yl N-(3,4-diethoxyphenyl)carbamate;N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate (PubChem CID 87493196) has the molecular formula C19H29N3O4S4Zn and a molecular weight of 557.12 g/mol. Its IUPAC name is zinc;propan-2-yl N-(3,4-diethoxyphenyl)carbamate;N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate.

Molecular Properties

Compound Namezinc;propan-2-yl N-(3,4-diethoxyphenyl)carbamate;N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate
PubChem CID87493196
Molecular FormulaC19H29N3O4S4Zn
Molecular Weight557.12 g/mol
Exact Mass555.03
IUPAC Namezinc;propan-2-yl N-(3,4-diethoxyphenyl)carbamate;N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate
SMILESCC(CNC(=S)[S-])NC(=S)[S-].CCOc1ccc(NC(=O)OC(C)C)cc1OCC.[Zn+2]
InChIInChI=1S/C14H21NO4.C5H10N2S4.Zn/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4;1-3(7-5(10)11)2-6-4(8)9;/h7-10H,5-6H2,1-4H3,(H,15,16);3H,2H2,1H3,(H2,6,8,9)(H2,7,10,11);/q;;+2/p-2
InChIKeyOFDVMRNLFMMAJD-UHFFFAOYSA-L
XLogP3.66
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.12
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-diethoxyphenyl)carbamoyloxy]propanoic acid
CID 86079719
propan-2-yl N-(4-ethoxy-3-prop-2-enylphenyl)carbamate
CID 13259854
1,3-dibromopropan-2-yl N-(3,4-diethoxyphenyl)carbamate
CID 13421201
1-(3,4-diethoxyphenyl)-3-(2-methylpropyl)thiourea
CID 115570835
aluminum;zinc;ethyl hydrogen phosphite;propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate;N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate
CID 51347036
propan-2-yl N-(4-ethoxy-3,5-dimethoxyphenyl)carbamate
CID 13304013
N-(3,4-diethoxyphenyl)acetamide
CID 13120229
N-(3,4-diethoxyphenyl)-3-(ethylamino)-2-methylpropanamide
CID 62853227
2-[(3,4-diethoxyphenyl)carbamoylamino]propanoic acid
CID 61186187
propan-2-yl N-(3-ethenyl-4,5-diethoxyphenyl)carbamate
CID 13304010
1-N,4-N-bis(4-ethoxy-3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 24645019
N-(3,4-diethoxyphenyl)-2-sulfanylacetamide
CID 60650095

Frequently Asked Questions

What is the IUPAC name of zinc;propan-2-yl N-(3,4-diethoxyphenyl)carbamate;N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate?
The IUPAC name of zinc;propan-2-yl N-(3,4-diethoxyphenyl)carbamate;N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate (CID 87493196) is zinc;propan-2-yl N-(3,4-diethoxyphenyl)carbamate;N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate.
What is the SMILES notation for zinc;propan-2-yl N-(3,4-diethoxyphenyl)carbamate;N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate?
The canonical SMILES for zinc;propan-2-yl N-(3,4-diethoxyphenyl)carbamate;N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate is CC(CNC(=S)[S-])NC(=S)[S-].CCOc1ccc(NC(=O)OC(C)C)cc1OCC.[Zn+2].
What is the InChIKey of zinc;propan-2-yl N-(3,4-diethoxyphenyl)carbamate;N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate?
The InChIKey is OFDVMRNLFMMAJD-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H21NO4.C5H10N2S4.Zn/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4;1-3(7-5(10)11)2-6-4(8)9;/h7-10H,5-6H2,1-4H3,(H,15,16);3H,2H2,1H3,(H2,6,8,9)(H2,7,10,11);/q;;+2/p-2.
What are the key properties of zinc;propan-2-yl N-(3,4-diethoxyphenyl)carbamate;N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate?
zinc;propan-2-yl N-(3,4-diethoxyphenyl)carbamate;N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate has a molecular weight of 557.12 g/mol, XLogP of 3.66, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;propan-2-yl N-(3,4-diethoxyphenyl)carbamate;N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate is sourced from PubChem (CID 87493196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).