1,3,5-tritert-butyl-2-isothiocyanatobenzene

C19H29NS — CID 13308804

IUPAC1,3,5-tritert-butyl-2-isothiocyanatobenzene
SMILESCC(C)(C)c1cc(C(C)(C)C)c(N=C=S)c(C(C)(C)C)c1
InChIInChI=1S/C19H29NS/c1-17(2,3)13-10-14(18(4,5)6)16(20-12-21)15(11-13)19(7,8)9/h10-11H,1-9H3
InChIKeyWRACHIRWVILYMO-UHFFFAOYSA-N
MW303.52 g/mol
LogP6.31
Rot. Bonds1

About 1,3,5-tritert-butyl-2-isothiocyanatobenzene

1,3,5-tritert-butyl-2-isothiocyanatobenzene (PubChem CID 13308804) has the molecular formula C19H29NS and a molecular weight of 303.52 g/mol. Its IUPAC name is 1,3,5-tritert-butyl-2-isothiocyanatobenzene.

Molecular Properties

Compound Name1,3,5-tritert-butyl-2-isothiocyanatobenzene
PubChem CID13308804
Molecular FormulaC19H29NS
Molecular Weight303.52 g/mol
Exact Mass303.20
IUPAC Name1,3,5-tritert-butyl-2-isothiocyanatobenzene
SMILESCC(C)(C)c1cc(C(C)(C)C)c(N=C=S)c(C(C)(C)C)c1
InChIInChI=1S/C19H29NS/c1-17(2,3)13-10-14(18(4,5)6)16(20-12-21)15(11-13)19(7,8)9/h10-11H,1-9H3
InChIKeyWRACHIRWVILYMO-UHFFFAOYSA-N
XLogP6.31
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.52
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1,3,5-tritert-butyl-2-isothiocyanatobenzene 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

1,4-ditert-butyl-2-isothiocyanatobenzene
CID 10562467
1-tert-butyl-3,5-diisothiocyanato-2,4-dimethylbenzene
CID 91417715
fluoro-(2,4,6-tritert-butylphenyl)iminophosphane
CID 14492991
1,2,3,5-tetratert-butylbenzene
CID 18679123
1-tert-butyl-3-isothiocyanato-2-methoxy-5-methylbenzene
CID 82496669
2,4-ditert-butyl-1-(dichloromethyl)benzene
CID 164523790
(2,4,6-tritert-butylphenyl) nitrite
CID 14950011
2-(5-tert-butyl-2-methylphenyl)-2,2-difluoroacetonitrile
CID 116840573
terbium;bis(1,3,5-tritert-butylbenzene)
CID 134902614
N'-(2,6-ditert-butylphenyl)methanediimine
CID 142719409
(2,6-ditert-butyl-4-methylphenoxy)-(2,4,6-tritert-butylphenyl)iminophosphane
CID 2784577
ditert-butyl-(2,4,6-tritert-butylphenyl)borane
CID 164988762

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tritert-butyl-2-isothiocyanatobenzene?
The IUPAC name of 1,3,5-tritert-butyl-2-isothiocyanatobenzene (CID 13308804) is 1,3,5-tritert-butyl-2-isothiocyanatobenzene.
What is the SMILES notation for 1,3,5-tritert-butyl-2-isothiocyanatobenzene?
The canonical SMILES for 1,3,5-tritert-butyl-2-isothiocyanatobenzene is CC(C)(C)c1cc(C(C)(C)C)c(N=C=S)c(C(C)(C)C)c1.
What is the InChIKey of 1,3,5-tritert-butyl-2-isothiocyanatobenzene?
The InChIKey is WRACHIRWVILYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NS/c1-17(2,3)13-10-14(18(4,5)6)16(20-12-21)15(11-13)19(7,8)9/h10-11H,1-9H3.
What are the key properties of 1,3,5-tritert-butyl-2-isothiocyanatobenzene?
1,3,5-tritert-butyl-2-isothiocyanatobenzene has a molecular weight of 303.52 g/mol, XLogP of 6.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tritert-butyl-2-isothiocyanatobenzene is sourced from PubChem (CID 13308804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).