[2,3-di(nonyl)phenyl]carbamothioic S-acid

C25H43NOS — CID 87179093

IUPAC[2,3-di(nonyl)phenyl]carbamothioic S-acid
SMILESCCCCCCCCCc1cccc(NC(=O)S)c1CCCCCCCCC
InChIInChI=1S/C25H43NOS/c1-3-5-7-9-11-13-15-18-22-19-17-21-24(26-25(27)28)23(22)20-16-14-12-10-8-6-4-2/h17,19,21H,3-16,18,20H2,1-2H3,(H2,26,27,28)
InChIKeyBQXIZPFNKXPMSE-UHFFFAOYSA-N
MW405.69 g/mol
LogP8.73
Rot. Bonds17

About [2,3-di(nonyl)phenyl]carbamothioic S-acid

[2,3-di(nonyl)phenyl]carbamothioic S-acid (PubChem CID 87179093) has the molecular formula C25H43NOS and a molecular weight of 405.69 g/mol. Its IUPAC name is [2,3-di(nonyl)phenyl]carbamothioic S-acid.

Molecular Properties

Compound Name[2,3-di(nonyl)phenyl]carbamothioic S-acid
PubChem CID87179093
Molecular FormulaC25H43NOS
Molecular Weight405.69 g/mol
Exact Mass405.31
IUPAC Name[2,3-di(nonyl)phenyl]carbamothioic S-acid
SMILESCCCCCCCCCc1cccc(NC(=O)S)c1CCCCCCCCC
InChIInChI=1S/C25H43NOS/c1-3-5-7-9-11-13-15-18-22-19-17-21-24(26-25(27)28)23(22)20-16-14-12-10-8-6-4-2/h17,19,21H,3-16,18,20H2,1-2H3,(H2,26,27,28)
InChIKeyBQXIZPFNKXPMSE-UHFFFAOYSA-N
XLogP8.73
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.69
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2,3-dihexylphenyl)carbamothioic S-acid
CID 87178909
(2,3-didodecylphenyl)carbamic acid
CID 151626949
(2,3-dihexylphenyl)carbamic acid
CID 67251451
[2,3-di(nonyl)phenyl]urea
CID 175243703
(2-pentylphenyl)carbamothioic S-acid
CID 87699926
carbamothioic S-acid;(2,3-dipropylphenyl)carbamothioic S-acid
CID 87984747
N-[2,3-di(nonyl)phenyl]-2,3-di(nonyl)aniline
CID 89444406
zinc bis(N-(2,3-dihexadecylphenyl)carbamodithioate)
CID 87179216
(2-heptadecylphenyl)carbamic acid
CID 71374202
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
zinc;N-(2,3-dibutylphenyl)carbamothioate;carbamothioate
CID 87178982

Frequently Asked Questions

What is the IUPAC name of [2,3-di(nonyl)phenyl]carbamothioic S-acid?
The IUPAC name of [2,3-di(nonyl)phenyl]carbamothioic S-acid (CID 87179093) is [2,3-di(nonyl)phenyl]carbamothioic S-acid.
What is the SMILES notation for [2,3-di(nonyl)phenyl]carbamothioic S-acid?
The canonical SMILES for [2,3-di(nonyl)phenyl]carbamothioic S-acid is CCCCCCCCCc1cccc(NC(=O)S)c1CCCCCCCCC.
What is the InChIKey of [2,3-di(nonyl)phenyl]carbamothioic S-acid?
The InChIKey is BQXIZPFNKXPMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NOS/c1-3-5-7-9-11-13-15-18-22-19-17-21-24(26-25(27)28)23(22)20-16-14-12-10-8-6-4-2/h17,19,21H,3-16,18,20H2,1-2H3,(H2,26,27,28).
What are the key properties of [2,3-di(nonyl)phenyl]carbamothioic S-acid?
[2,3-di(nonyl)phenyl]carbamothioic S-acid has a molecular weight of 405.69 g/mol, XLogP of 8.73, 17 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-di(nonyl)phenyl]carbamothioic S-acid is sourced from PubChem (CID 87179093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).