(3,5-dichlorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine

C14H14Cl2N2S — CID 61331896

IUPAC(3,5-dichlorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine
SMILESNC(c1cc(Cl)cc(Cl)c1)c1nc2c(s1)CCCC2
InChIInChI=1S/C14H14Cl2N2S/c15-9-5-8(6-10(16)7-9)13(17)14-18-11-3-1-2-4-12(11)19-14/h5-7,13H,1-4,17H2
InChIKeyKSBDUWMXVAHXNL-UHFFFAOYSA-N
MW313.25 g/mol
LogP4.38
Rot. Bonds2

About (3,5-dichlorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine

(3,5-dichlorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine (PubChem CID 61331896) has the molecular formula C14H14Cl2N2S and a molecular weight of 313.25 g/mol. Its IUPAC name is (3,5-dichlorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine.

Molecular Properties

Compound Name(3,5-dichlorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine
PubChem CID61331896
Molecular FormulaC14H14Cl2N2S
Molecular Weight313.25 g/mol
Exact Mass312.03
IUPAC Name(3,5-dichlorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine
SMILESNC(c1cc(Cl)cc(Cl)c1)c1nc2c(s1)CCCC2
InChIInChI=1S/C14H14Cl2N2S/c15-9-5-8(6-10(16)7-9)13(17)14-18-11-3-1-2-4-12(11)19-14/h5-7,13H,1-4,17H2
InChIKeyKSBDUWMXVAHXNL-UHFFFAOYSA-N
XLogP4.38
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.25
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-dichlorophenyl)-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methanamine
CID 61333069
(3-chloro-4-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methanamine
CID 81154464
5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl-(3,4,5-trifluorophenyl)methanamine
CID 63078223
(3-chloro-4-methoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine
CID 65026757
(4-methoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine
CID 61330111
3,4-dihydro-2H-1,5-benzodioxepin-7-yl(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methanamine
CID 61330899
4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl-(2,4,6-trimethylphenyl)methanamine
CID 61330106
N-[(3-chlorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine
CID 61335817
1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine
CID 4311279
5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl-(3-methoxyphenyl)methanamine
CID 61331092
5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl-(6-methyl-3-pyridinyl)methanamine
CID 104822866
5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl-(3-propan-2-yloxyphenyl)methanamine
CID 61331493

Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine?
The IUPAC name of (3,5-dichlorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine (CID 61331896) is (3,5-dichlorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine.
What is the SMILES notation for (3,5-dichlorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine?
The canonical SMILES for (3,5-dichlorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine is NC(c1cc(Cl)cc(Cl)c1)c1nc2c(s1)CCCC2.
What is the InChIKey of (3,5-dichlorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine?
The InChIKey is KSBDUWMXVAHXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2S/c15-9-5-8(6-10(16)7-9)13(17)14-18-11-3-1-2-4-12(11)19-14/h5-7,13H,1-4,17H2.
What are the key properties of (3,5-dichlorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine?
(3,5-dichlorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine has a molecular weight of 313.25 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine is sourced from PubChem (CID 61331896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).