N-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine

C13H16ClN3OS — CID 103292824

IUPACN-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCOc1cccc(Cl)c1CNc1nc(C(C)C)ns1
InChIInChI=1S/C13H16ClN3OS/c1-8(2)12-16-13(19-17-12)15-7-9-10(14)5-4-6-11(9)18-3/h4-6,8H,7H2,1-3H3,(H,15,16,17)
InChIKeyBFSPTRKTWCUNHS-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.94
Rot. Bonds5

About N-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine

N-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine (PubChem CID 103292824) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is N-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
PubChem CID103292824
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC NameN-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCOc1cccc(Cl)c1CNc1nc(C(C)C)ns1
InChIInChI=1S/C13H16ClN3OS/c1-8(2)12-16-13(19-17-12)15-7-9-10(14)5-4-6-11(9)18-3/h4-6,8H,7H2,1-3H3,(H,15,16,17)
InChIKeyBFSPTRKTWCUNHS-UHFFFAOYSA-N
XLogP3.94
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 133335499
5-N-[(2-chloro-6-methoxyphenyl)methyl]-1,2-thiazole-3,5-diamine
CID 103366048
6-N-[(2-chloro-6-methoxyphenyl)methyl]-2-N-methylpyridine-2,6-diamine
CID 103293605
3-propan-2-yl-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,2,4-thiadiazol-5-amine
CID 133359085
5-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-benzothiazol-2-amine
CID 103293072
N-[(2-chloro-6-methoxyphenyl)methyl]-3,3-dimethylbutan-2-amine
CID 104827613
N-[(3-methylphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 65271290
2-N-[(2-chloro-6-methoxyphenyl)methyl]-6-methoxypyridine-2,3-diamine
CID 103291754
5-N-[(2-chloro-6-methoxyphenyl)methyl]-4-methylsulfanyl-1,2-thiazole-3,5-diamine
CID 103366044
N-[(2-chloro-6-methoxyphenyl)methyl]-3-methyl-1,2,4-oxadiazol-5-amine
CID 103934009
2-bromo-3-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]aniline
CID 103478606
N-[(2-chloro-6-methoxyphenyl)methyl]-4-iodoaniline
CID 104815730

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine (CID 103292824) is N-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine is COc1cccc(Cl)c1CNc1nc(C(C)C)ns1.
What is the InChIKey of N-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The InChIKey is BFSPTRKTWCUNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-8(2)12-16-13(19-17-12)15-7-9-10(14)5-4-6-11(9)18-3/h4-6,8H,7H2,1-3H3,(H,15,16,17).
What are the key properties of N-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
N-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine has a molecular weight of 297.81 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 103292824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).