N-heptyl-2-methylsulfanylaniline

C14H23NS — CID 43683418

IUPACN-heptyl-2-methylsulfanylaniline
SMILESCCCCCCCNc1ccccc1SC
InChIInChI=1S/C14H23NS/c1-3-4-5-6-9-12-15-13-10-7-8-11-14(13)16-2/h7-8,10-11,15H,3-6,9,12H2,1-2H3
InChIKeyAPYAIUPELYCSEN-UHFFFAOYSA-N
MW237.41 g/mol
LogP4.79
Rot. Bonds8

About N-heptyl-2-methylsulfanylaniline

N-heptyl-2-methylsulfanylaniline (PubChem CID 43683418) has the molecular formula C14H23NS and a molecular weight of 237.41 g/mol. Its IUPAC name is N-heptyl-2-methylsulfanylaniline.

Molecular Properties

Compound NameN-heptyl-2-methylsulfanylaniline
PubChem CID43683418
Molecular FormulaC14H23NS
Molecular Weight237.41 g/mol
Exact Mass237.16
IUPAC NameN-heptyl-2-methylsulfanylaniline
SMILESCCCCCCCNc1ccccc1SC
InChIInChI=1S/C14H23NS/c1-3-4-5-6-9-12-15-13-10-7-8-11-14(13)16-2/h7-8,10-11,15H,3-6,9,12H2,1-2H3
InChIKeyAPYAIUPELYCSEN-UHFFFAOYSA-N
XLogP4.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-heptyl-2-methylsulfanylaniline 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-pentyl-2-[2-(pentylamino)phenyl]sulfanylaniline
CID 67638434
1-N,2-N-di(nonyl)benzene-1,2-diamine
CID 141284626
2-(disulfanyl)-N-pentylaniline
CID 87877480
2-ethylsulfanyl-N-pentylaniline
CID 60935079
2-(hexadecylamino)phenol
CID 154256819
N-(3-methoxypropyl)-2-methylsulfanylaniline
CID 103696970
N-(2-ethylsulfanylethyl)-2-methylsulfanylaniline
CID 104667745
N-pentyl-2-propan-2-ylaniline
CID 29268175
N-nonylnaphthalen-1-amine
CID 63488249
N-icosylnaphthalen-1-amine
CID 53260207
[2-(hexadecylamino)phenyl]-trimethylazanium
CID 21226594
1-N-heptyl-2-N,2-N-dimethylbenzene-1,2-diamine
CID 21311748

Frequently Asked Questions

What is the IUPAC name of N-heptyl-2-methylsulfanylaniline?
The IUPAC name of N-heptyl-2-methylsulfanylaniline (CID 43683418) is N-heptyl-2-methylsulfanylaniline.
What is the SMILES notation for N-heptyl-2-methylsulfanylaniline?
The canonical SMILES for N-heptyl-2-methylsulfanylaniline is CCCCCCCNc1ccccc1SC.
What is the InChIKey of N-heptyl-2-methylsulfanylaniline?
The InChIKey is APYAIUPELYCSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NS/c1-3-4-5-6-9-12-15-13-10-7-8-11-14(13)16-2/h7-8,10-11,15H,3-6,9,12H2,1-2H3.
What are the key properties of N-heptyl-2-methylsulfanylaniline?
N-heptyl-2-methylsulfanylaniline has a molecular weight of 237.41 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptyl-2-methylsulfanylaniline is sourced from PubChem (CID 43683418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).