N-[(4-thiophen-2-ylthiophen-2-yl)methyl]-1,3-benzothiazol-6-amine

C16H12N2S3 — CID 107804063

IUPACN-[(4-thiophen-2-ylthiophen-2-yl)methyl]-1,3-benzothiazol-6-amine
SMILESc1csc(-c2csc(CNc3ccc4ncsc4c3)c2)c1
InChIInChI=1S/C16H12N2S3/c1-2-15(19-5-1)11-6-13(20-9-11)8-17-12-3-4-14-16(7-12)21-10-18-14/h1-7,9-10,17H,8H2
InChIKeyLWRYXMIVADBPKS-UHFFFAOYSA-N
MW328.49 g/mol
LogP5.70
Rot. Bonds4

About N-[(4-thiophen-2-ylthiophen-2-yl)methyl]-1,3-benzothiazol-6-amine

N-[(4-thiophen-2-ylthiophen-2-yl)methyl]-1,3-benzothiazol-6-amine (PubChem CID 107804063) has the molecular formula C16H12N2S3 and a molecular weight of 328.49 g/mol. Its IUPAC name is N-[(4-thiophen-2-ylthiophen-2-yl)methyl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-[(4-thiophen-2-ylthiophen-2-yl)methyl]-1,3-benzothiazol-6-amine
PubChem CID107804063
Molecular FormulaC16H12N2S3
Molecular Weight328.49 g/mol
Exact Mass328.02
IUPAC NameN-[(4-thiophen-2-ylthiophen-2-yl)methyl]-1,3-benzothiazol-6-amine
SMILESc1csc(-c2csc(CNc3ccc4ncsc4c3)c2)c1
InChIInChI=1S/C16H12N2S3/c1-2-15(19-5-1)11-6-13(20-9-11)8-17-12-3-4-14-16(7-12)21-10-18-14/h1-7,9-10,17H,8H2
InChIKeyLWRYXMIVADBPKS-UHFFFAOYSA-N
XLogP5.70
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-thiophen-2-ylthiophen-2-yl)methylamino]phenol
CID 43790423
4-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline
CID 43766039
4-N,4-N-dimethyl-1-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]benzene-1,4-diamine
CID 43778754
4-bromo-3-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline
CID 82859876
N-[(4-thiophen-2-ylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43788599
3-fluoro-4-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline
CID 43775928
N-[(4,5-dibromofuran-2-yl)methyl]-1,3-benzothiazol-6-amine
CID 107804067
N-(1,2,4-oxadiazol-3-ylmethyl)-1-(4-thiophen-2-ylthiophen-2-yl)methanamine
CID 114183142
N-[(4-methylphenyl)methyl]-1,3-benzothiazol-6-amine
CID 103818874
4-[(1,3-benzothiazol-6-ylamino)methyl]phenol
CID 103953931
2,3,4-trifluoro-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline
CID 43759563
N-[(1-ethylimidazol-2-yl)methyl]-1,3-benzothiazol-6-amine
CID 103756695

Frequently Asked Questions

What is the IUPAC name of N-[(4-thiophen-2-ylthiophen-2-yl)methyl]-1,3-benzothiazol-6-amine?
The IUPAC name of N-[(4-thiophen-2-ylthiophen-2-yl)methyl]-1,3-benzothiazol-6-amine (CID 107804063) is N-[(4-thiophen-2-ylthiophen-2-yl)methyl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-[(4-thiophen-2-ylthiophen-2-yl)methyl]-1,3-benzothiazol-6-amine?
The canonical SMILES for N-[(4-thiophen-2-ylthiophen-2-yl)methyl]-1,3-benzothiazol-6-amine is c1csc(-c2csc(CNc3ccc4ncsc4c3)c2)c1.
What is the InChIKey of N-[(4-thiophen-2-ylthiophen-2-yl)methyl]-1,3-benzothiazol-6-amine?
The InChIKey is LWRYXMIVADBPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2S3/c1-2-15(19-5-1)11-6-13(20-9-11)8-17-12-3-4-14-16(7-12)21-10-18-14/h1-7,9-10,17H,8H2.
What are the key properties of N-[(4-thiophen-2-ylthiophen-2-yl)methyl]-1,3-benzothiazol-6-amine?
N-[(4-thiophen-2-ylthiophen-2-yl)methyl]-1,3-benzothiazol-6-amine has a molecular weight of 328.49 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-thiophen-2-ylthiophen-2-yl)methyl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 107804063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).