(5S)-N-dibenzofuran-3-yl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine

C16H13IN2OS — CID 29021571

IUPAC(5S)-N-dibenzofuran-3-yl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine
SMILESIC[C@@H]1CN=C(Nc2ccc3c(c2)oc2ccccc23)S1
InChIInChI=1S/C16H13IN2OS/c17-8-11-9-18-16(21-11)19-10-5-6-13-12-3-1-2-4-14(12)20-15(13)7-10/h1-7,11H,8-9H2,(H,18,19)/t11-/m1/s1
InChIKeyONFJUZAYDYUIQF-LLVKDONJSA-N
MW408.26 g/mol
LogP4.90
Rot. Bonds2

About (5S)-N-dibenzofuran-3-yl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine

(5S)-N-dibenzofuran-3-yl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine (PubChem CID 29021571) has the molecular formula C16H13IN2OS and a molecular weight of 408.26 g/mol. Its IUPAC name is (5S)-N-dibenzofuran-3-yl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine.

Molecular Properties

Compound Name(5S)-N-dibenzofuran-3-yl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine
PubChem CID29021571
Molecular FormulaC16H13IN2OS
Molecular Weight408.26 g/mol
Exact Mass407.98
IUPAC Name(5S)-N-dibenzofuran-3-yl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine
SMILESIC[C@@H]1CN=C(Nc2ccc3c(c2)oc2ccccc23)S1
InChIInChI=1S/C16H13IN2OS/c17-8-11-9-18-16(21-11)19-10-5-6-13-12-3-1-2-4-14(12)20-15(13)7-10/h1-7,11H,8-9H2,(H,18,19)/t11-/m1/s1
InChIKeyONFJUZAYDYUIQF-LLVKDONJSA-N
XLogP4.90
TPSA37.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-dibenzofuran-2-yl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-amine iodide
CID 17132653
N-dibenzofuran-2-yldibenzofuran-3-amine;ethane
CID 145077285
N-(4-propan-2-ylphenyl)dibenzofuran-3-amine
CID 130195251
N-(trifluoromethyl)dibenzofuran-3-amine
CID 176550162
(1R,6R)-6-(dibenzofuran-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 806478
N-[4-(2-bicyclo[2.2.1]heptanyl)-3-phenylphenyl]dibenzofuran-3-amine
CID 174329638
N-dibenzofuran-3-ylcyclohexanecarboxamide
CID 2833464
N-(4a,9b-dihydrodibenzofuran-3-yl)dibenzofuran-3-amine
CID 166916859
N-[(2-fluorophenyl)methyl]dibenzofuran-3-amine
CID 2972003
N-[(4-fluorophenyl)methyl]dibenzofuran-3-amine
CID 2966855
1-dibenzofuran-3-yl-3-[3-(dibenzofuran-3-ylcarbamoylamino)phenyl]urea
CID 4639027
3-[2-(dibenzofuran-3-ylcarbamoylamino)ethyl]-1,1-dimethylurea
CID 75475921

Frequently Asked Questions

What is the IUPAC name of (5S)-N-dibenzofuran-3-yl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine?
The IUPAC name of (5S)-N-dibenzofuran-3-yl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine (CID 29021571) is (5S)-N-dibenzofuran-3-yl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine.
What is the SMILES notation for (5S)-N-dibenzofuran-3-yl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine?
The canonical SMILES for (5S)-N-dibenzofuran-3-yl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine is IC[C@@H]1CN=C(Nc2ccc3c(c2)oc2ccccc23)S1.
What is the InChIKey of (5S)-N-dibenzofuran-3-yl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine?
The InChIKey is ONFJUZAYDYUIQF-LLVKDONJSA-N. The full InChI is InChI=1S/C16H13IN2OS/c17-8-11-9-18-16(21-11)19-10-5-6-13-12-3-1-2-4-14(12)20-15(13)7-10/h1-7,11H,8-9H2,(H,18,19)/t11-/m1/s1.
What are the key properties of (5S)-N-dibenzofuran-3-yl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine?
(5S)-N-dibenzofuran-3-yl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine has a molecular weight of 408.26 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-dibenzofuran-3-yl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine is sourced from PubChem (CID 29021571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).