N-(1-chloro-2-methylpropan-2-yl)-5-methyl-1,3,4-thiadiazol-2-amine

C7H12ClN3S — CID 840571

IUPACN-(1-chloro-2-methylpropan-2-yl)-5-methyl-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(NC(C)(C)CCl)s1
InChIInChI=1S/C7H12ClN3S/c1-5-10-11-6(12-5)9-7(2,3)4-8/h4H2,1-3H3,(H,9,11)
InChIKeyXYMPMULTGOHMOC-UHFFFAOYSA-N
MW205.71 g/mol
LogP2.28
Rot. Bonds3

About N-(1-chloro-2-methylpropan-2-yl)-5-methyl-1,3,4-thiadiazol-2-amine

N-(1-chloro-2-methylpropan-2-yl)-5-methyl-1,3,4-thiadiazol-2-amine (PubChem CID 840571) has the molecular formula C7H12ClN3S and a molecular weight of 205.71 g/mol. Its IUPAC name is N-(1-chloro-2-methylpropan-2-yl)-5-methyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(1-chloro-2-methylpropan-2-yl)-5-methyl-1,3,4-thiadiazol-2-amine
PubChem CID840571
Molecular FormulaC7H12ClN3S
Molecular Weight205.71 g/mol
Exact Mass205.04
IUPAC NameN-(1-chloro-2-methylpropan-2-yl)-5-methyl-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(NC(C)(C)CCl)s1
InChIInChI=1S/C7H12ClN3S/c1-5-10-11-6(12-5)9-7(2,3)4-8/h4H2,1-3H3,(H,9,11)
InChIKeyXYMPMULTGOHMOC-UHFFFAOYSA-N
XLogP2.28
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.71
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1,3,4-Thiadiazol-2-amine, N-tert-butyl-5-methyl-
CID 575393
N-[1-chloro-2-(chloromethyl)butan-2-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 107867380
N-(1-chloro-2-methylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114450297
N-(1,3-dichloro-2-methylpropan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114450343
N-(4-chloro-2-methylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114450369
N-(3-chloro-2-methylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114450371
N-[1-(chloromethyl)cyclopropyl]-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine
CID 130563623
N-(1-chloro-2-methylpropan-2-yl)-5-ethyl-1,3,4-thiadiazol-2-amine
CID 4254257
N-(1-chloro-2-methylpropan-2-yl)-5-propan-2-yl-1,3,4-thiadiazol-2-amine
CID 3759710
(2-Chloro-tert-butyl)(5-propyl(1,3,4-thiadiazol-2-yl))amine
CID 4593130
5-tert-butyl-N-(1-chloro-2-methylpropan-2-yl)-1,3,4-thiadiazol-2-amine
CID 5167574
N-(3-chloropropyl)-5-methyl-1,3,4-thiadiazol-2-amine
CID 65208520

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-2-methylpropan-2-yl)-5-methyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(1-chloro-2-methylpropan-2-yl)-5-methyl-1,3,4-thiadiazol-2-amine (CID 840571) is N-(1-chloro-2-methylpropan-2-yl)-5-methyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(1-chloro-2-methylpropan-2-yl)-5-methyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(1-chloro-2-methylpropan-2-yl)-5-methyl-1,3,4-thiadiazol-2-amine is Cc1nnc(NC(C)(C)CCl)s1.
What is the InChIKey of N-(1-chloro-2-methylpropan-2-yl)-5-methyl-1,3,4-thiadiazol-2-amine?
The InChIKey is XYMPMULTGOHMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN3S/c1-5-10-11-6(12-5)9-7(2,3)4-8/h4H2,1-3H3,(H,9,11).
What are the key properties of N-(1-chloro-2-methylpropan-2-yl)-5-methyl-1,3,4-thiadiazol-2-amine?
N-(1-chloro-2-methylpropan-2-yl)-5-methyl-1,3,4-thiadiazol-2-amine has a molecular weight of 205.71 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-2-methylpropan-2-yl)-5-methyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 840571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).