N-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine

C13H24N4S — CID 65276688

IUPACN-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
SMILESCC(C)N(C)CCCCNc1nc(C2CC2)ns1
InChIInChI=1S/C13H24N4S/c1-10(2)17(3)9-5-4-8-14-13-15-12(16-18-13)11-6-7-11/h10-11H,4-9H2,1-3H3,(H,14,15,16)
InChIKeyYNQIRKBJNLRJBR-UHFFFAOYSA-N
MW268.43 g/mol
LogP2.95
Rot. Bonds8

About N-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine

N-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine (PubChem CID 65276688) has the molecular formula C13H24N4S and a molecular weight of 268.43 g/mol. Its IUPAC name is N-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine.

Molecular Properties

Compound NameN-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
PubChem CID65276688
Molecular FormulaC13H24N4S
Molecular Weight268.43 g/mol
Exact Mass268.17
IUPAC NameN-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
SMILESCC(C)N(C)CCCCNc1nc(C2CC2)ns1
InChIInChI=1S/C13H24N4S/c1-10(2)17(3)9-5-4-8-14-13-15-12(16-18-13)11-6-7-11/h10-11H,4-9H2,1-3H3,(H,14,15,16)
InChIKeyYNQIRKBJNLRJBR-UHFFFAOYSA-N
XLogP2.95
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
The IUPAC name of N-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine (CID 65276688) is N-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine.
What is the SMILES notation for N-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
The canonical SMILES for N-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine is CC(C)N(C)CCCCNc1nc(C2CC2)ns1.
What is the InChIKey of N-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
The InChIKey is YNQIRKBJNLRJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S/c1-10(2)17(3)9-5-4-8-14-13-15-12(16-18-13)11-6-7-11/h10-11H,4-9H2,1-3H3,(H,14,15,16).
What are the key properties of N-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
N-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine has a molecular weight of 268.43 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine is sourced from PubChem (CID 65276688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).