N-cyclopropyl-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine

C13H15N3S2 — CID 66066426

IUPACN-cyclopropyl-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine
SMILESCc1ccc(SCc2nsc(NC3CC3)n2)cc1
InChIInChI=1S/C13H15N3S2/c1-9-2-6-11(7-3-9)17-8-12-15-13(18-16-12)14-10-4-5-10/h2-3,6-7,10H,4-5,8H2,1H3,(H,14,15,16)
InChIKeyMICDUQLYRLNYAB-UHFFFAOYSA-N
MW277.42 g/mol
LogP3.71
Rot. Bonds5

About N-cyclopropyl-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine

N-cyclopropyl-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine (PubChem CID 66066426) has the molecular formula C13H15N3S2 and a molecular weight of 277.42 g/mol. Its IUPAC name is N-cyclopropyl-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-cyclopropyl-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine
PubChem CID66066426
Molecular FormulaC13H15N3S2
Molecular Weight277.42 g/mol
Exact Mass277.07
IUPAC NameN-cyclopropyl-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine
SMILESCc1ccc(SCc2nsc(NC3CC3)n2)cc1
InChIInChI=1S/C13H15N3S2/c1-9-2-6-11(7-3-9)17-8-12-15-13(18-16-12)14-10-4-5-10/h2-3,6-7,10H,4-5,8H2,1H3,(H,14,15,16)
InChIKeyMICDUQLYRLNYAB-UHFFFAOYSA-N
XLogP3.71
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine
CID 66066330
3-[(4-fluorophenyl)sulfanylmethyl]-N-propyl-1,2,4-thiadiazol-5-amine
CID 66066331
3-[(4-fluorophenyl)sulfanylmethyl]-N-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 66066332
N-cyclopropyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine
CID 66066527
3-[(4-fluorophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
CID 66066529
N-Ethyl-3-{[(3-fluorophenyl)sulfanyl]methyl}-1,2,4-thiadiazol-5-amine
CID 66070887
3-[(3-fluorophenyl)sulfanylmethyl]-N-propyl-1,2,4-thiadiazol-5-amine
CID 66070888
3-[(3-fluorophenyl)sulfanylmethyl]-N-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 66070889
N-cyclopropyl-3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine
CID 66071098
3-[(3-fluorophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
CID 66071100
N-ethyl-3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine
CID 66083855
3-[(2-fluorophenyl)sulfanylmethyl]-N-propyl-1,2,4-thiadiazol-5-amine
CID 66083856

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-cyclopropyl-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine (CID 66066426) is N-cyclopropyl-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-cyclopropyl-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-cyclopropyl-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine is Cc1ccc(SCc2nsc(NC3CC3)n2)cc1.
What is the InChIKey of N-cyclopropyl-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is MICDUQLYRLNYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S2/c1-9-2-6-11(7-3-9)17-8-12-15-13(18-16-12)14-10-4-5-10/h2-3,6-7,10H,4-5,8H2,1H3,(H,14,15,16).
What are the key properties of N-cyclopropyl-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine?
N-cyclopropyl-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 277.42 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 66066426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).