bis(carbamothioic S-acid);2,6-ditert-butyl-4-methylphenol

C17H30N2O3S2 — CID 88528140

IUPACbis(carbamothioic S-acid);2,6-ditert-butyl-4-methylphenol
SMILESCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.NC(=O)S.NC(=O)S
InChIInChI=1S/C15H24O.2CH3NOS/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;2*2-1(3)4/h8-9,16H,1-7H3;2*(H3,2,3,4)
InChIKeyCOUSGCQSBKWISH-UHFFFAOYSA-N
MW374.57 g/mol
LogP4.29
Rot. Bonds

About bis(carbamothioic S-acid);2,6-ditert-butyl-4-methylphenol

bis(carbamothioic S-acid);2,6-ditert-butyl-4-methylphenol (PubChem CID 88528140) has the molecular formula C17H30N2O3S2 and a molecular weight of 374.57 g/mol. Its IUPAC name is bis(carbamothioic S-acid);2,6-ditert-butyl-4-methylphenol.

Molecular Properties

Compound Namebis(carbamothioic S-acid);2,6-ditert-butyl-4-methylphenol
PubChem CID88528140
Molecular FormulaC17H30N2O3S2
Molecular Weight374.57 g/mol
Exact Mass374.17
IUPAC Namebis(carbamothioic S-acid);2,6-ditert-butyl-4-methylphenol
SMILESCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.NC(=O)S.NC(=O)S
InChIInChI=1S/C15H24O.2CH3NOS/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;2*2-1(3)4/h8-9,16H,1-7H3;2*(H3,2,3,4)
InChIKeyCOUSGCQSBKWISH-UHFFFAOYSA-N
XLogP4.29
TPSA106.41 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.57
LogP ≤ 54.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze bis(carbamothioic S-acid);2,6-ditert-butyl-4-methylphenol 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

2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
2,6-ditert-butyl-4-methylphenol;zirconium;hydrochloride
CID 87931050
2,6-ditert-butyl-4-methylphenol;titanium(2+);dichloride
CID 87485865
2,6-ditert-butyl-4-methylphenol;hydroxy(oxo)phosphanium
CID 135147079
2,2-bis(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid
CID 88656141
2,6-ditert-butyl-4-methylphenol;ethane-1,2-diol
CID 175362699
bis(2,6-ditert-butyl-4-methylphenol);bis(1,2,3,4,5-pentamethylcyclopentane);samarium
CID 23229297
3-tert-butyl-2-hydroxy-5-methylbenzoic acid
CID 3736139
2-tert-butyl-4,6-dimethylphenol
CID 87814182
2-tert-butylphenol;2,6-ditert-butyl-4-methylphenol
CID 19042670

Frequently Asked Questions

What is the IUPAC name of bis(carbamothioic S-acid);2,6-ditert-butyl-4-methylphenol?
The IUPAC name of bis(carbamothioic S-acid);2,6-ditert-butyl-4-methylphenol (CID 88528140) is bis(carbamothioic S-acid);2,6-ditert-butyl-4-methylphenol.
What is the SMILES notation for bis(carbamothioic S-acid);2,6-ditert-butyl-4-methylphenol?
The canonical SMILES for bis(carbamothioic S-acid);2,6-ditert-butyl-4-methylphenol is Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.NC(=O)S.NC(=O)S.
What is the InChIKey of bis(carbamothioic S-acid);2,6-ditert-butyl-4-methylphenol?
The InChIKey is COUSGCQSBKWISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O.2CH3NOS/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;2*2-1(3)4/h8-9,16H,1-7H3;2*(H3,2,3,4).
What are the key properties of bis(carbamothioic S-acid);2,6-ditert-butyl-4-methylphenol?
bis(carbamothioic S-acid);2,6-ditert-butyl-4-methylphenol has a molecular weight of 374.57 g/mol, XLogP of 4.29, 0 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbamothioic S-acid);2,6-ditert-butyl-4-methylphenol is sourced from PubChem (CID 88528140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).