1-isothiocyanato-2,3-bis(2-methylpropyl)benzene

C15H21NS — CID 122700738

IUPAC1-isothiocyanato-2,3-bis(2-methylpropyl)benzene
SMILESCC(C)Cc1cccc(N=C=S)c1CC(C)C
InChIInChI=1S/C15H21NS/c1-11(2)8-13-6-5-7-15(16-10-17)14(13)9-12(3)4/h5-7,11-12H,8-9H2,1-4H3
InChIKeyZEOOWZZTLCXMII-UHFFFAOYSA-N
MW247.41 g/mol
LogP4.82
Rot. Bonds5

About 1-isothiocyanato-2,3-bis(2-methylpropyl)benzene

1-isothiocyanato-2,3-bis(2-methylpropyl)benzene (PubChem CID 122700738) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is 1-isothiocyanato-2,3-bis(2-methylpropyl)benzene.

Molecular Properties

Compound Name1-isothiocyanato-2,3-bis(2-methylpropyl)benzene
PubChem CID122700738
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC Name1-isothiocyanato-2,3-bis(2-methylpropyl)benzene
SMILESCC(C)Cc1cccc(N=C=S)c1CC(C)C
InChIInChI=1S/C15H21NS/c1-11(2)8-13-6-5-7-15(16-10-17)14(13)9-12(3)4/h5-7,11-12H,8-9H2,1-4H3
InChIKeyZEOOWZZTLCXMII-UHFFFAOYSA-N
XLogP4.82
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 54.82
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'}

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Related Compounds

N'-[2,3-bis(2-methylpropyl)phenyl]-N-(2-methylpropyl)methanediimine
CID 174867953
1,2-diethyl-3-isothiocyanatobenzene
CID 122700830
1-isothiocyanato-2,4-bis(2-methylpropyl)benzene
CID 122701143
1,2-diisothiocyanato-3-propylbenzene
CID 154138240
1-((18F)fluoromethyl)-2-isothiocyanatobenzene
CID 15332122
1,2-bis(2-methylpropyl)benzene;hydrate
CID 172819121
4-(2-methylpropyl)-2,1,3-benzothiadiazole
CID 23566522
1,3-diiodo-2-(2-methylpropyl)benzene
CID 59615643
1,3-bis(2-methylpropyl)-2-[(2-nitrophenyl)methyl]benzene
CID 159565543
N-carbamothioyl-2,3-bis(2-methylpropyl)benzamide
CID 175563552
CID 67436949
CID 67436949
4-ethyl-5-isothiocyanato-1,3-benzothiazole
CID 45077152

Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-2,3-bis(2-methylpropyl)benzene?
The IUPAC name of 1-isothiocyanato-2,3-bis(2-methylpropyl)benzene (CID 122700738) is 1-isothiocyanato-2,3-bis(2-methylpropyl)benzene.
What is the SMILES notation for 1-isothiocyanato-2,3-bis(2-methylpropyl)benzene?
The canonical SMILES for 1-isothiocyanato-2,3-bis(2-methylpropyl)benzene is CC(C)Cc1cccc(N=C=S)c1CC(C)C.
What is the InChIKey of 1-isothiocyanato-2,3-bis(2-methylpropyl)benzene?
The InChIKey is ZEOOWZZTLCXMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NS/c1-11(2)8-13-6-5-7-15(16-10-17)14(13)9-12(3)4/h5-7,11-12H,8-9H2,1-4H3.
What are the key properties of 1-isothiocyanato-2,3-bis(2-methylpropyl)benzene?
1-isothiocyanato-2,3-bis(2-methylpropyl)benzene has a molecular weight of 247.41 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-2,3-bis(2-methylpropyl)benzene is sourced from PubChem (CID 122700738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).