5-[[bis(3-methylbutyl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine

C16H32N4S — CID 107871076

IUPAC5-[[bis(3-methylbutyl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(CN(CCC(C)C)CCC(C)C)s1
InChIInChI=1S/C16H32N4S/c1-6-9-17-16-19-18-15(21-16)12-20(10-7-13(2)3)11-8-14(4)5/h13-14H,6-12H2,1-5H3,(H,17,19)
InChIKeyRVAPWMQMJVDQKW-UHFFFAOYSA-N
MW312.53 g/mol
LogP4.25
Rot. Bonds11

About 5-[[bis(3-methylbutyl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine

5-[[bis(3-methylbutyl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine (PubChem CID 107871076) has the molecular formula C16H32N4S and a molecular weight of 312.53 g/mol. Its IUPAC name is 5-[[bis(3-methylbutyl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[bis(3-methylbutyl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine
PubChem CID107871076
Molecular FormulaC16H32N4S
Molecular Weight312.53 g/mol
Exact Mass312.23
IUPAC Name5-[[bis(3-methylbutyl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(CN(CCC(C)C)CCC(C)C)s1
InChIInChI=1S/C16H32N4S/c1-6-9-17-16-19-18-15(21-16)12-20(10-7-13(2)3)11-8-14(4)5/h13-14H,6-12H2,1-5H3,(H,17,19)
InChIKeyRVAPWMQMJVDQKW-UHFFFAOYSA-N
XLogP4.25
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[bis(3-methylbutyl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[bis(3-methylbutyl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine (CID 107871076) is 5-[[bis(3-methylbutyl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[bis(3-methylbutyl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[bis(3-methylbutyl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine is CCCNc1nnc(CN(CCC(C)C)CCC(C)C)s1.
What is the InChIKey of 5-[[bis(3-methylbutyl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine?
The InChIKey is RVAPWMQMJVDQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4S/c1-6-9-17-16-19-18-15(21-16)12-20(10-7-13(2)3)11-8-14(4)5/h13-14H,6-12H2,1-5H3,(H,17,19).
What are the key properties of 5-[[bis(3-methylbutyl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine?
5-[[bis(3-methylbutyl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine has a molecular weight of 312.53 g/mol, XLogP of 4.25, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[bis(3-methylbutyl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 107871076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).