zinc;N-(2,3-dibutylphenyl)carbamothioate;carbamothioate

C16H24N2O2S2Zn — CID 87178982

IUPACzinc;N-(2,3-dibutylphenyl)carbamothioate;carbamothioate
SMILESCCCCc1cccc(NC(=O)[S-])c1CCCC.NC(=O)[S-].[Zn+2]
InChIInChI=1S/C15H23NOS.CH3NOS.Zn/c1-3-5-8-12-9-7-11-14(16-15(17)18)13(12)10-6-4-2;2-1(3)4;/h7,9,11H,3-6,8,10H2,1-2H3,(H2,16,17,18);(H3,2,3,4);/q;;+2/p-2
InChIKeyXBGYSZWYAAPSGV-UHFFFAOYSA-L
MW405.90 g/mol
LogP4.06
Rot. Bonds7

About zinc;N-(2,3-dibutylphenyl)carbamothioate;carbamothioate

zinc;N-(2,3-dibutylphenyl)carbamothioate;carbamothioate (PubChem CID 87178982) has the molecular formula C16H24N2O2S2Zn and a molecular weight of 405.90 g/mol. Its IUPAC name is zinc;N-(2,3-dibutylphenyl)carbamothioate;carbamothioate.

Molecular Properties

Compound Namezinc;N-(2,3-dibutylphenyl)carbamothioate;carbamothioate
PubChem CID87178982
Molecular FormulaC16H24N2O2S2Zn
Molecular Weight405.90 g/mol
Exact Mass404.06
IUPAC Namezinc;N-(2,3-dibutylphenyl)carbamothioate;carbamothioate
SMILESCCCCc1cccc(NC(=O)[S-])c1CCCC.NC(=O)[S-].[Zn+2]
InChIInChI=1S/C15H23NOS.CH3NOS.Zn/c1-3-5-8-12-9-7-11-14(16-15(17)18)13(12)10-6-4-2;2-1(3)4;/h7,9,11H,3-6,8,10H2,1-2H3,(H2,16,17,18);(H3,2,3,4);/q;;+2/p-2
InChIKeyXBGYSZWYAAPSGV-UHFFFAOYSA-L
XLogP4.06
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

zinc bis(N-(2,3-dibutylphenyl)carbamodithioate)
CID 87178980
[2,3-di(nonyl)phenyl]urea
CID 175243703
(2,3-didodecylphenyl)carbamic acid
CID 151626949
(2,3-dihexylphenyl)carbamic acid
CID 67251451
zinc bis(N-(2,3-dihexadecylphenyl)carbamodithioate)
CID 87179216
[2,3-di(nonyl)phenyl]carbamothioic S-acid
CID 87179093
(2,3-dihexylphenyl)carbamothioic S-acid
CID 87178909
N-(2-butyl-3-ethylphenyl)butanamide
CID 71106739
zinc;1,2-di(tetradecyl)benzene;dicarbamothioate
CID 173210001
carbamothioic S-acid;(2,3-dipropylphenyl)carbamothioic S-acid
CID 87984747
1,1-bis(2,3-dibutylphenyl)urea
CID 67224268
N-[2,3-di(nonyl)phenyl]-2,3-di(nonyl)aniline
CID 89444406

Frequently Asked Questions

What is the IUPAC name of zinc;N-(2,3-dibutylphenyl)carbamothioate;carbamothioate?
The IUPAC name of zinc;N-(2,3-dibutylphenyl)carbamothioate;carbamothioate (CID 87178982) is zinc;N-(2,3-dibutylphenyl)carbamothioate;carbamothioate.
What is the SMILES notation for zinc;N-(2,3-dibutylphenyl)carbamothioate;carbamothioate?
The canonical SMILES for zinc;N-(2,3-dibutylphenyl)carbamothioate;carbamothioate is CCCCc1cccc(NC(=O)[S-])c1CCCC.NC(=O)[S-].[Zn+2].
What is the InChIKey of zinc;N-(2,3-dibutylphenyl)carbamothioate;carbamothioate?
The InChIKey is XBGYSZWYAAPSGV-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H23NOS.CH3NOS.Zn/c1-3-5-8-12-9-7-11-14(16-15(17)18)13(12)10-6-4-2;2-1(3)4;/h7,9,11H,3-6,8,10H2,1-2H3,(H2,16,17,18);(H3,2,3,4);/q;;+2/p-2.
What are the key properties of zinc;N-(2,3-dibutylphenyl)carbamothioate;carbamothioate?
zinc;N-(2,3-dibutylphenyl)carbamothioate;carbamothioate has a molecular weight of 405.90 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;N-(2,3-dibutylphenyl)carbamothioate;carbamothioate is sourced from PubChem (CID 87178982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).