N-(5-chloro-4-methylpentyl)-1,3,4-thiadiazol-2-amine

C8H14ClN3S — CID 106154566

IUPACN-(5-chloro-4-methylpentyl)-1,3,4-thiadiazol-2-amine
SMILESCC(CCl)CCCNc1nncs1
InChIInChI=1S/C8H14ClN3S/c1-7(5-9)3-2-4-10-8-12-11-6-13-8/h6-7H,2-5H2,1H3,(H,10,12)
InChIKeyKBUWIFSQYJHLEX-UHFFFAOYSA-N
MW219.74 g/mol
LogP2.61
Rot. Bonds6

About N-(5-chloro-4-methylpentyl)-1,3,4-thiadiazol-2-amine

N-(5-chloro-4-methylpentyl)-1,3,4-thiadiazol-2-amine (PubChem CID 106154566) has the molecular formula C8H14ClN3S and a molecular weight of 219.74 g/mol. Its IUPAC name is N-(5-chloro-4-methylpentyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(5-chloro-4-methylpentyl)-1,3,4-thiadiazol-2-amine
PubChem CID106154566
Molecular FormulaC8H14ClN3S
Molecular Weight219.74 g/mol
Exact Mass219.06
IUPAC NameN-(5-chloro-4-methylpentyl)-1,3,4-thiadiazol-2-amine
SMILESCC(CCl)CCCNc1nncs1
InChIInChI=1S/C8H14ClN3S/c1-7(5-9)3-2-4-10-8-12-11-6-13-8/h6-7H,2-5H2,1H3,(H,10,12)
InChIKeyKBUWIFSQYJHLEX-UHFFFAOYSA-N
XLogP2.61
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.74
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methylpentyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(5-chloro-4-methylpentyl)-1,3,4-thiadiazol-2-amine (CID 106154566) is N-(5-chloro-4-methylpentyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(5-chloro-4-methylpentyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(5-chloro-4-methylpentyl)-1,3,4-thiadiazol-2-amine is CC(CCl)CCCNc1nncs1.
What is the InChIKey of N-(5-chloro-4-methylpentyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is KBUWIFSQYJHLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClN3S/c1-7(5-9)3-2-4-10-8-12-11-6-13-8/h6-7H,2-5H2,1H3,(H,10,12).
What are the key properties of N-(5-chloro-4-methylpentyl)-1,3,4-thiadiazol-2-amine?
N-(5-chloro-4-methylpentyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 219.74 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-methylpentyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 106154566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).