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

C9H16ClN3S — CID 4593130

IUPACN-(1-chloro-2-methylpropan-2-yl)-5-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCc1nnc(NC(C)(C)CCl)s1
InChIInChI=1S/C9H16ClN3S/c1-4-5-7-12-13-8(14-7)11-9(2,3)6-10/h4-6H2,1-3H3,(H,11,13)
InChIKeyOJFBBHFAYJQOOO-UHFFFAOYSA-N
MW233.77 g/mol
LogP2.92
Rot. Bonds5

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

N-(1-chloro-2-methylpropan-2-yl)-5-propyl-1,3,4-thiadiazol-2-amine (PubChem CID 4593130) has the molecular formula C9H16ClN3S and a molecular weight of 233.77 g/mol. Its IUPAC name is N-(1-chloro-2-methylpropan-2-yl)-5-propyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(1-chloro-2-methylpropan-2-yl)-5-propyl-1,3,4-thiadiazol-2-amine
PubChem CID4593130
Molecular FormulaC9H16ClN3S
Molecular Weight233.77 g/mol
Exact Mass233.08
IUPAC NameN-(1-chloro-2-methylpropan-2-yl)-5-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCc1nnc(NC(C)(C)CCl)s1
InChIInChI=1S/C9H16ClN3S/c1-4-5-7-12-13-8(14-7)11-9(2,3)6-10/h4-6H2,1-3H3,(H,11,13)
InChIKeyOJFBBHFAYJQOOO-UHFFFAOYSA-N
XLogP2.92
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.77
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-2-methylpropan-2-yl)-5-propyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(1-chloro-2-methylpropan-2-yl)-5-propyl-1,3,4-thiadiazol-2-amine (CID 4593130) is N-(1-chloro-2-methylpropan-2-yl)-5-propyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(1-chloro-2-methylpropan-2-yl)-5-propyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(1-chloro-2-methylpropan-2-yl)-5-propyl-1,3,4-thiadiazol-2-amine is CCCc1nnc(NC(C)(C)CCl)s1.
What is the InChIKey of N-(1-chloro-2-methylpropan-2-yl)-5-propyl-1,3,4-thiadiazol-2-amine?
The InChIKey is OJFBBHFAYJQOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3S/c1-4-5-7-12-13-8(14-7)11-9(2,3)6-10/h4-6H2,1-3H3,(H,11,13).
What are the key properties of N-(1-chloro-2-methylpropan-2-yl)-5-propyl-1,3,4-thiadiazol-2-amine?
N-(1-chloro-2-methylpropan-2-yl)-5-propyl-1,3,4-thiadiazol-2-amine has a molecular weight of 233.77 g/mol, XLogP of 2.92, 5 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-propyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 4593130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).