5-[(3-iodo-4-methylphenyl)methyl]-4-propan-2-yl-1,3-thiazol-2-amine

C14H17IN2S — CID 114257863

IUPAC5-[(3-iodo-4-methylphenyl)methyl]-4-propan-2-yl-1,3-thiazol-2-amine
SMILESCc1ccc(Cc2sc(N)nc2C(C)C)cc1I
InChIInChI=1S/C14H17IN2S/c1-8(2)13-12(18-14(16)17-13)7-10-5-4-9(3)11(15)6-10/h4-6,8H,7H2,1-3H3,(H2,16,17)
InChIKeyAWPCBLGXSGPZSS-UHFFFAOYSA-N
MW372.28 g/mol
LogP4.35
Rot. Bonds3

About 5-[(3-iodo-4-methylphenyl)methyl]-4-propan-2-yl-1,3-thiazol-2-amine

5-[(3-iodo-4-methylphenyl)methyl]-4-propan-2-yl-1,3-thiazol-2-amine (PubChem CID 114257863) has the molecular formula C14H17IN2S and a molecular weight of 372.28 g/mol. Its IUPAC name is 5-[(3-iodo-4-methylphenyl)methyl]-4-propan-2-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[(3-iodo-4-methylphenyl)methyl]-4-propan-2-yl-1,3-thiazol-2-amine
PubChem CID114257863
Molecular FormulaC14H17IN2S
Molecular Weight372.28 g/mol
Exact Mass372.02
IUPAC Name5-[(3-iodo-4-methylphenyl)methyl]-4-propan-2-yl-1,3-thiazol-2-amine
SMILESCc1ccc(Cc2sc(N)nc2C(C)C)cc1I
InChIInChI=1S/C14H17IN2S/c1-8(2)13-12(18-14(16)17-13)7-10-5-4-9(3)11(15)6-10/h4-6,8H,7H2,1-3H3,(H2,16,17)
InChIKeyAWPCBLGXSGPZSS-UHFFFAOYSA-N
XLogP4.35
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-iodo-4-methylphenyl)methyl]-4-propan-2-yl-1,3-thiazol-2-amine?
The IUPAC name of 5-[(3-iodo-4-methylphenyl)methyl]-4-propan-2-yl-1,3-thiazol-2-amine (CID 114257863) is 5-[(3-iodo-4-methylphenyl)methyl]-4-propan-2-yl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[(3-iodo-4-methylphenyl)methyl]-4-propan-2-yl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[(3-iodo-4-methylphenyl)methyl]-4-propan-2-yl-1,3-thiazol-2-amine is Cc1ccc(Cc2sc(N)nc2C(C)C)cc1I.
What is the InChIKey of 5-[(3-iodo-4-methylphenyl)methyl]-4-propan-2-yl-1,3-thiazol-2-amine?
The InChIKey is AWPCBLGXSGPZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2S/c1-8(2)13-12(18-14(16)17-13)7-10-5-4-9(3)11(15)6-10/h4-6,8H,7H2,1-3H3,(H2,16,17).
What are the key properties of 5-[(3-iodo-4-methylphenyl)methyl]-4-propan-2-yl-1,3-thiazol-2-amine?
5-[(3-iodo-4-methylphenyl)methyl]-4-propan-2-yl-1,3-thiazol-2-amine has a molecular weight of 372.28 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-iodo-4-methylphenyl)methyl]-4-propan-2-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 114257863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).