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

C13H17N3S — CID 65271290

IUPACN-[(3-methylphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCc1cccc(CNc2nc(C(C)C)ns2)c1
InChIInChI=1S/C13H17N3S/c1-9(2)12-15-13(17-16-12)14-8-11-6-4-5-10(3)7-11/h4-7,9H,8H2,1-3H3,(H,14,15,16)
InChIKeyMLHDYVWMNOTONL-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.58
Rot. Bonds4

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

N-[(3-methylphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine (PubChem CID 65271290) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
PubChem CID65271290
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC NameN-[(3-methylphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCc1cccc(CNc2nc(C(C)C)ns2)c1
InChIInChI=1S/C13H17N3S/c1-9(2)12-15-13(17-16-12)14-8-11-6-4-5-10(3)7-11/h4-7,9H,8H2,1-3H3,(H,14,15,16)
InChIKeyMLHDYVWMNOTONL-UHFFFAOYSA-N
XLogP3.58
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-methylphenyl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine
CID 133316558
3-(2-methoxyethyl)-N-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 133335113
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 133335499
N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 65277068
N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 133358837
N-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 103292824
2-[(3-methylphenyl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 80569053
2-methyl-4-N,6-N-bis[(3-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112871781
3-propan-2-yl-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,2,4-thiadiazol-5-amine
CID 133359085
N-[[3-(diethylaminomethyl)phenyl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine
CID 133318630
N'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine
CID 66879142
N-[(3-aminophenyl)methyl]-3-ethyl-1,2,4-thiadiazol-5-amine
CID 65275975

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[(3-methylphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine (CID 65271290) is N-[(3-methylphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[(3-methylphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[(3-methylphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine is Cc1cccc(CNc2nc(C(C)C)ns2)c1.
What is the InChIKey of N-[(3-methylphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The InChIKey is MLHDYVWMNOTONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-9(2)12-15-13(17-16-12)14-8-11-6-4-5-10(3)7-11/h4-7,9H,8H2,1-3H3,(H,14,15,16).
What are the key properties of N-[(3-methylphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
N-[(3-methylphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine has a molecular weight of 247.37 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65271290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).