(2,3-dihexylphenyl)carbamothioic S-acid

C19H31NOS — CID 87178909

IUPAC(2,3-dihexylphenyl)carbamothioic S-acid
SMILESCCCCCCc1cccc(NC(=O)S)c1CCCCCC
InChIInChI=1S/C19H31NOS/c1-3-5-7-9-12-16-13-11-15-18(20-19(21)22)17(16)14-10-8-6-4-2/h11,13,15H,3-10,12,14H2,1-2H3,(H2,20,21,22)
InChIKeyFOPOZLFPUFEFPM-UHFFFAOYSA-N
MW321.53 g/mol
LogP6.39
Rot. Bonds11

About (2,3-dihexylphenyl)carbamothioic S-acid

(2,3-dihexylphenyl)carbamothioic S-acid (PubChem CID 87178909) has the molecular formula C19H31NOS and a molecular weight of 321.53 g/mol. Its IUPAC name is (2,3-dihexylphenyl)carbamothioic S-acid.

Molecular Properties

Compound Name(2,3-dihexylphenyl)carbamothioic S-acid
PubChem CID87178909
Molecular FormulaC19H31NOS
Molecular Weight321.53 g/mol
Exact Mass321.21
IUPAC Name(2,3-dihexylphenyl)carbamothioic S-acid
SMILESCCCCCCc1cccc(NC(=O)S)c1CCCCCC
InChIInChI=1S/C19H31NOS/c1-3-5-7-9-12-16-13-11-15-18(20-19(21)22)17(16)14-10-8-6-4-2/h11,13,15H,3-10,12,14H2,1-2H3,(H2,20,21,22)
InChIKeyFOPOZLFPUFEFPM-UHFFFAOYSA-N
XLogP6.39
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.53
LogP ≤ 56.39
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'}

Analyze (2,3-dihexylphenyl)carbamothioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2,3-di(nonyl)phenyl]carbamothioic S-acid
CID 87179093
(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-dihexylphenyl)carbamothioic S-acid?
The IUPAC name of (2,3-dihexylphenyl)carbamothioic S-acid (CID 87178909) is (2,3-dihexylphenyl)carbamothioic S-acid.
What is the SMILES notation for (2,3-dihexylphenyl)carbamothioic S-acid?
The canonical SMILES for (2,3-dihexylphenyl)carbamothioic S-acid is CCCCCCc1cccc(NC(=O)S)c1CCCCCC.
What is the InChIKey of (2,3-dihexylphenyl)carbamothioic S-acid?
The InChIKey is FOPOZLFPUFEFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NOS/c1-3-5-7-9-12-16-13-11-15-18(20-19(21)22)17(16)14-10-8-6-4-2/h11,13,15H,3-10,12,14H2,1-2H3,(H2,20,21,22).
What are the key properties of (2,3-dihexylphenyl)carbamothioic S-acid?
(2,3-dihexylphenyl)carbamothioic S-acid has a molecular weight of 321.53 g/mol, XLogP of 6.39, 11 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihexylphenyl)carbamothioic S-acid is sourced from PubChem (CID 87178909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).