N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-1-cyclopropylmethanamine

C12H13ClN2S — CID 79528103

IUPACN-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-1-cyclopropylmethanamine
SMILESClc1ccc2nc(CNCC3CC3)sc2c1
InChIInChI=1S/C12H13ClN2S/c13-9-3-4-10-11(5-9)16-12(15-10)7-14-6-8-1-2-8/h3-5,8,14H,1-2,6-7H2
InChIKeyUSVYWZPXVDJFAX-UHFFFAOYSA-N
MW252.77 g/mol
LogP3.45
Rot. Bonds4

About N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-1-cyclopropylmethanamine

N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-1-cyclopropylmethanamine (PubChem CID 79528103) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-1-cyclopropylmethanamine.

Molecular Properties

Compound NameN-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-1-cyclopropylmethanamine
PubChem CID79528103
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC NameN-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-1-cyclopropylmethanamine
SMILESClc1ccc2nc(CNCC3CC3)sc2c1
InChIInChI=1S/C12H13ClN2S/c13-9-3-4-10-11(5-9)16-12(15-10)7-14-6-8-1-2-8/h3-5,8,14H,1-2,6-7H2
InChIKeyUSVYWZPXVDJFAX-UHFFFAOYSA-N
XLogP3.45
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]prop-2-en-1-amine
CID 79529056
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 79528460
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]propan-2-amine
CID 79528112
6-chloro-N-(cyclopentylmethyl)-1,3-benzothiazol-2-amine
CID 79528936
6-chloro-N-(cyclobutylmethyl)-1,3-benzothiazol-2-amine
CID 79528767
N-[3-(6-chloro-1,3-benzothiazol-2-yl)propyl]-2-cyclopentylacetamide
CID 142442719
6-chloro-N-(piperidin-4-ylmethyl)-1,3-benzothiazol-2-amine
CID 21241580
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-2-(cyclopropylmethylamino)acetamide
CID 119698367
(6-chloro-1,3-benzothiazol-2-yl)methylphosphonic acid
CID 122438694
1,5-bis(6-chloro-1,3-benzothiazol-2-yl)pentan-3-one
CID 174833116
2-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)ethanamine
CID 43654900
2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]phenol
CID 80740820

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-1-cyclopropylmethanamine?
The IUPAC name of N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-1-cyclopropylmethanamine (CID 79528103) is N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-1-cyclopropylmethanamine.
What is the SMILES notation for N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-1-cyclopropylmethanamine?
The canonical SMILES for N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-1-cyclopropylmethanamine is Clc1ccc2nc(CNCC3CC3)sc2c1.
What is the InChIKey of N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-1-cyclopropylmethanamine?
The InChIKey is USVYWZPXVDJFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S/c13-9-3-4-10-11(5-9)16-12(15-10)7-14-6-8-1-2-8/h3-5,8,14H,1-2,6-7H2.
What are the key properties of N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-1-cyclopropylmethanamine?
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-1-cyclopropylmethanamine has a molecular weight of 252.77 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-1-cyclopropylmethanamine is sourced from PubChem (CID 79528103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).