4-(aminomethyl)-N-butan-2-yl-N-butylthian-4-amine

C14H30N2S — CID 55005453

IUPAC4-(aminomethyl)-N-butan-2-yl-N-butylthian-4-amine
SMILESCCCCN(C(C)CC)C1(CN)CCSCC1
InChIInChI=1S/C14H30N2S/c1-4-6-9-16(13(3)5-2)14(12-15)7-10-17-11-8-14/h13H,4-12,15H2,1-3H3
InChIKeyMELBZYYVROIICI-UHFFFAOYSA-N
MW258.47 g/mol
LogP3.11
Rot. Bonds7

About 4-(aminomethyl)-N-butan-2-yl-N-butylthian-4-amine

4-(aminomethyl)-N-butan-2-yl-N-butylthian-4-amine (PubChem CID 55005453) has the molecular formula C14H30N2S and a molecular weight of 258.47 g/mol. Its IUPAC name is 4-(aminomethyl)-N-butan-2-yl-N-butylthian-4-amine.

Molecular Properties

Compound Name4-(aminomethyl)-N-butan-2-yl-N-butylthian-4-amine
PubChem CID55005453
Molecular FormulaC14H30N2S
Molecular Weight258.47 g/mol
Exact Mass258.21
IUPAC Name4-(aminomethyl)-N-butan-2-yl-N-butylthian-4-amine
SMILESCCCCN(C(C)CC)C1(CN)CCSCC1
InChIInChI=1S/C14H30N2S/c1-4-6-9-16(13(3)5-2)14(12-15)7-10-17-11-8-14/h13H,4-12,15H2,1-3H3
InChIKeyMELBZYYVROIICI-UHFFFAOYSA-N
XLogP3.11
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.47
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-butan-2-yl-N-butylthian-4-amine?
The IUPAC name of 4-(aminomethyl)-N-butan-2-yl-N-butylthian-4-amine (CID 55005453) is 4-(aminomethyl)-N-butan-2-yl-N-butylthian-4-amine.
What is the SMILES notation for 4-(aminomethyl)-N-butan-2-yl-N-butylthian-4-amine?
The canonical SMILES for 4-(aminomethyl)-N-butan-2-yl-N-butylthian-4-amine is CCCCN(C(C)CC)C1(CN)CCSCC1.
What is the InChIKey of 4-(aminomethyl)-N-butan-2-yl-N-butylthian-4-amine?
The InChIKey is MELBZYYVROIICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2S/c1-4-6-9-16(13(3)5-2)14(12-15)7-10-17-11-8-14/h13H,4-12,15H2,1-3H3.
What are the key properties of 4-(aminomethyl)-N-butan-2-yl-N-butylthian-4-amine?
4-(aminomethyl)-N-butan-2-yl-N-butylthian-4-amine has a molecular weight of 258.47 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-butan-2-yl-N-butylthian-4-amine is sourced from PubChem (CID 55005453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).