4-chloro-N-(isothiocyanatomethyl)-3-(3-methylbut-2-enoxy)aniline

C13H15ClN2OS — CID 91422379

IUPAC4-chloro-N-(isothiocyanatomethyl)-3-(3-methylbut-2-enoxy)aniline
SMILESCC(C)=CCOc1cc(NCN=C=S)ccc1Cl
InChIInChI=1S/C13H15ClN2OS/c1-10(2)5-6-17-13-7-11(3-4-12(13)14)16-8-15-9-18/h3-5,7,16H,6,8H2,1-2H3
InChIKeyYJKKPRFUZQZDNE-UHFFFAOYSA-N
MW282.80 g/mol
LogP4.16
Rot. Bonds6

About 4-chloro-N-(isothiocyanatomethyl)-3-(3-methylbut-2-enoxy)aniline

4-chloro-N-(isothiocyanatomethyl)-3-(3-methylbut-2-enoxy)aniline (PubChem CID 91422379) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is 4-chloro-N-(isothiocyanatomethyl)-3-(3-methylbut-2-enoxy)aniline.

Molecular Properties

Compound Name4-chloro-N-(isothiocyanatomethyl)-3-(3-methylbut-2-enoxy)aniline
PubChem CID91422379
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name4-chloro-N-(isothiocyanatomethyl)-3-(3-methylbut-2-enoxy)aniline
SMILESCC(C)=CCOc1cc(NCN=C=S)ccc1Cl
InChIInChI=1S/C13H15ClN2OS/c1-10(2)5-6-17-13-7-11(3-4-12(13)14)16-8-15-9-18/h3-5,7,16H,6,8H2,1-2H3
InChIKeyYJKKPRFUZQZDNE-UHFFFAOYSA-N
XLogP4.16
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-N-(isothiocyanatomethyl)-3-(3-methylbut-2-enoxy)aniline 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

N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-(2-methylthiophen-3-yl)acetamide
CID 138110304
4-chloro-N-ethyl-3-propoxyaniline
CID 143061736
3-chloro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride
CID 82915908
N-(isothiocyanatomethyl)-4-phenylaniline
CID 90796551
3,4-dimethoxy-N-(3-methylbut-2-enyl)aniline
CID 103604390
N-(4-acetamidophenyl)-2-(2-chloro-5-methylphenoxy)acetamide
CID 7731856
N-[2-(2-chloro-5-methylphenoxy)ethyl]-4-methylaniline
CID 55195145
2-chloro-4-(3-methylbut-2-enoxy)aniline
CID 107899486
1-(4-chloro-3-methoxyanilino)-3-methoxypropan-2-ol
CID 107621631
methyl 4-(2-chloro-5-nitrophenoxy)-2-methylbut-2-enoate
CID 77075005
[5-methyl-2-(3-methylbut-2-enoxy)phenyl]methanamine
CID 63322907
5-methyl-2-(3-methylbut-2-enoxy)benzaldehyde
CID 63325352

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(isothiocyanatomethyl)-3-(3-methylbut-2-enoxy)aniline?
The IUPAC name of 4-chloro-N-(isothiocyanatomethyl)-3-(3-methylbut-2-enoxy)aniline (CID 91422379) is 4-chloro-N-(isothiocyanatomethyl)-3-(3-methylbut-2-enoxy)aniline.
What is the SMILES notation for 4-chloro-N-(isothiocyanatomethyl)-3-(3-methylbut-2-enoxy)aniline?
The canonical SMILES for 4-chloro-N-(isothiocyanatomethyl)-3-(3-methylbut-2-enoxy)aniline is CC(C)=CCOc1cc(NCN=C=S)ccc1Cl.
What is the InChIKey of 4-chloro-N-(isothiocyanatomethyl)-3-(3-methylbut-2-enoxy)aniline?
The InChIKey is YJKKPRFUZQZDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c1-10(2)5-6-17-13-7-11(3-4-12(13)14)16-8-15-9-18/h3-5,7,16H,6,8H2,1-2H3.
What are the key properties of 4-chloro-N-(isothiocyanatomethyl)-3-(3-methylbut-2-enoxy)aniline?
4-chloro-N-(isothiocyanatomethyl)-3-(3-methylbut-2-enoxy)aniline has a molecular weight of 282.80 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(isothiocyanatomethyl)-3-(3-methylbut-2-enoxy)aniline is sourced from PubChem (CID 91422379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).