N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(thian-2-yl)methanamine

C16H20N2S2 — CID 80600570

IUPACN-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(thian-2-yl)methanamine
SMILESc1ccc(-c2csc(CNCC3CCCCS3)n2)cc1
InChIInChI=1S/C16H20N2S2/c1-2-6-13(7-3-1)15-12-20-16(18-15)11-17-10-14-8-4-5-9-19-14/h1-3,6-7,12,14,17H,4-5,8-11H2
InChIKeyIYMKCKHEYOMHML-UHFFFAOYSA-N
MW304.48 g/mol
LogP4.19
Rot. Bonds5

About N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(thian-2-yl)methanamine

N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(thian-2-yl)methanamine (PubChem CID 80600570) has the molecular formula C16H20N2S2 and a molecular weight of 304.48 g/mol. Its IUPAC name is N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(thian-2-yl)methanamine.

Molecular Properties

Compound NameN-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(thian-2-yl)methanamine
PubChem CID80600570
Molecular FormulaC16H20N2S2
Molecular Weight304.48 g/mol
Exact Mass304.11
IUPAC NameN-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(thian-2-yl)methanamine
SMILESc1ccc(-c2csc(CNCC3CCCCS3)n2)cc1
InChIInChI=1S/C16H20N2S2/c1-2-6-13(7-3-1)15-12-20-16(18-15)11-17-10-14-8-4-5-9-19-14/h1-3,6-7,12,14,17H,4-5,8-11H2
InChIKeyIYMKCKHEYOMHML-UHFFFAOYSA-N
XLogP4.19
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(thian-2-yl)methanamine?
The IUPAC name of N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(thian-2-yl)methanamine (CID 80600570) is N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(thian-2-yl)methanamine.
What is the SMILES notation for N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(thian-2-yl)methanamine?
The canonical SMILES for N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(thian-2-yl)methanamine is c1ccc(-c2csc(CNCC3CCCCS3)n2)cc1.
What is the InChIKey of N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(thian-2-yl)methanamine?
The InChIKey is IYMKCKHEYOMHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S2/c1-2-6-13(7-3-1)15-12-20-16(18-15)11-17-10-14-8-4-5-9-19-14/h1-3,6-7,12,14,17H,4-5,8-11H2.
What are the key properties of N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(thian-2-yl)methanamine?
N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(thian-2-yl)methanamine has a molecular weight of 304.48 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(thian-2-yl)methanamine is sourced from PubChem (CID 80600570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).