3-(2-amino-4-iodoanilino)-2-methylsulfanylbutan-1-ol

C11H17IN2OS — CID 106154806

IUPAC3-(2-amino-4-iodoanilino)-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)Nc1ccc(I)cc1N
InChIInChI=1S/C11H17IN2OS/c1-7(11(6-15)16-2)14-10-4-3-8(12)5-9(10)13/h3-5,7,11,14-15H,6,13H2,1-2H3
InChIKeyIDDXEMBPURJYSD-UHFFFAOYSA-N
MW352.24 g/mol
LogP2.40
Rot. Bonds5

About 3-(2-amino-4-iodoanilino)-2-methylsulfanylbutan-1-ol

3-(2-amino-4-iodoanilino)-2-methylsulfanylbutan-1-ol (PubChem CID 106154806) has the molecular formula C11H17IN2OS and a molecular weight of 352.24 g/mol. Its IUPAC name is 3-(2-amino-4-iodoanilino)-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-(2-amino-4-iodoanilino)-2-methylsulfanylbutan-1-ol
PubChem CID106154806
Molecular FormulaC11H17IN2OS
Molecular Weight352.24 g/mol
Exact Mass352.01
IUPAC Name3-(2-amino-4-iodoanilino)-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)Nc1ccc(I)cc1N
InChIInChI=1S/C11H17IN2OS/c1-7(11(6-15)16-2)14-10-4-3-8(12)5-9(10)13/h3-5,7,11,14-15H,6,13H2,1-2H3
InChIKeyIDDXEMBPURJYSD-UHFFFAOYSA-N
XLogP2.40
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-amino-4-iodoanilino)-2-methylsulfanylbutan-1-ol 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

3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzenesulfonamide
CID 106154972
3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzenesulfonamide
CID 106154783
3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N,N-dimethylbenzamide
CID 106155281
2-(2-amino-4-iodoanilino)propane-1,3-diol
CID 66081930
1-N-(3-ethylpentan-2-yl)-4-iodobenzene-1,2-diamine
CID 66079740
3-(2-amino-4-iodoanilino)butan-1-ol
CID 83177225
3-[4-amino-2-(trifluoromethyl)anilino]-2-methylsulfanylbutan-1-ol
CID 106155075
3-(2-amino-4-chloro-5-fluoroanilino)-2-methylsulfanylbutan-1-ol
CID 114151064
3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-2-methylsulfanylbutan-1-ol
CID 106154920
3-(2-iodo-4-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 106158863
5-(2-amino-4-iodoanilino)-2-methylpentan-1-ol
CID 106154281
4-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzamide
CID 106155092

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-iodoanilino)-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-(2-amino-4-iodoanilino)-2-methylsulfanylbutan-1-ol (CID 106154806) is 3-(2-amino-4-iodoanilino)-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-(2-amino-4-iodoanilino)-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-(2-amino-4-iodoanilino)-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)Nc1ccc(I)cc1N.
What is the InChIKey of 3-(2-amino-4-iodoanilino)-2-methylsulfanylbutan-1-ol?
The InChIKey is IDDXEMBPURJYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IN2OS/c1-7(11(6-15)16-2)14-10-4-3-8(12)5-9(10)13/h3-5,7,11,14-15H,6,13H2,1-2H3.
What are the key properties of 3-(2-amino-4-iodoanilino)-2-methylsulfanylbutan-1-ol?
3-(2-amino-4-iodoanilino)-2-methylsulfanylbutan-1-ol has a molecular weight of 352.24 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-iodoanilino)-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 106154806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).