2-(2-amino-5-chloroanilino)ethyl thiocyanate

C9H10ClN3S — CID 130155435

IUPAC2-(2-amino-5-chloroanilino)ethyl thiocyanate
SMILESN#CSCCNc1cc(Cl)ccc1N
InChIInChI=1S/C9H10ClN3S/c10-7-1-2-8(12)9(5-7)13-3-4-14-6-11/h1-2,5,13H,3-4,12H2
InChIKeySQQLAKXFRYNVSE-UHFFFAOYSA-N
MW227.72 g/mol
LogP2.55
Rot. Bonds4

About 2-(2-amino-5-chloroanilino)ethyl thiocyanate

2-(2-amino-5-chloroanilino)ethyl thiocyanate (PubChem CID 130155435) has the molecular formula C9H10ClN3S and a molecular weight of 227.72 g/mol. Its IUPAC name is 2-(2-amino-5-chloroanilino)ethyl thiocyanate.

Molecular Properties

Compound Name2-(2-amino-5-chloroanilino)ethyl thiocyanate
PubChem CID130155435
Molecular FormulaC9H10ClN3S
Molecular Weight227.72 g/mol
Exact Mass227.03
IUPAC Name2-(2-amino-5-chloroanilino)ethyl thiocyanate
SMILESN#CSCCNc1cc(Cl)ccc1N
InChIInChI=1S/C9H10ClN3S/c10-7-1-2-8(12)9(5-7)13-3-4-14-6-11/h1-2,5,13H,3-4,12H2
InChIKeySQQLAKXFRYNVSE-UHFFFAOYSA-N
XLogP2.55
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.72
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

3-(2-amino-5-chloroanilino)propan-1-ol
CID 20506299
4-chloro-2-N-(2-phenylethyl)benzene-1,2-diamine
CID 115468497
4-amino-3-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile
CID 104711386
2-[2-(2-amino-5-chloroanilino)ethoxy]ethanol
CID 115468899
4-chloro-2-N-(2,2-difluoroethyl)benzene-1,2-diamine
CID 115469180
4-chloro-2-N-[3-(diethylamino)propyl]benzene-1,2-diamine
CID 113315575
4-chloro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine
CID 106426139
4-chloro-2-N-(cyclopropylmethyl)benzene-1,2-diamine
CID 115468475
4-chloro-2-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine
CID 115468470
4-chloro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine
CID 113315721
4-chloro-2-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine
CID 11254350
4-chloro-2-N-(2,3-dimethylbutyl)benzene-1,2-diamine
CID 115469039

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-chloroanilino)ethyl thiocyanate?
The IUPAC name of 2-(2-amino-5-chloroanilino)ethyl thiocyanate (CID 130155435) is 2-(2-amino-5-chloroanilino)ethyl thiocyanate.
What is the SMILES notation for 2-(2-amino-5-chloroanilino)ethyl thiocyanate?
The canonical SMILES for 2-(2-amino-5-chloroanilino)ethyl thiocyanate is N#CSCCNc1cc(Cl)ccc1N.
What is the InChIKey of 2-(2-amino-5-chloroanilino)ethyl thiocyanate?
The InChIKey is SQQLAKXFRYNVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3S/c10-7-1-2-8(12)9(5-7)13-3-4-14-6-11/h1-2,5,13H,3-4,12H2.
What are the key properties of 2-(2-amino-5-chloroanilino)ethyl thiocyanate?
2-(2-amino-5-chloroanilino)ethyl thiocyanate has a molecular weight of 227.72 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-chloroanilino)ethyl thiocyanate is sourced from PubChem (CID 130155435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).