2-N-butyl-2-N-ethyl-4-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine

C16H29N3S — CID 64976647

IUPAC2-N-butyl-2-N-ethyl-4-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
SMILESCCCCN(CC)c1nc2c(s1)CCCC2NCCC
InChIInChI=1S/C16H29N3S/c1-4-7-12-19(6-3)16-18-15-13(17-11-5-2)9-8-10-14(15)20-16/h13,17H,4-12H2,1-3H3
InChIKeyJDOQLECCLVCEOW-UHFFFAOYSA-N
MW295.50 g/mol
LogP4.15
Rot. Bonds8

About 2-N-butyl-2-N-ethyl-4-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine

2-N-butyl-2-N-ethyl-4-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine (PubChem CID 64976647) has the molecular formula C16H29N3S and a molecular weight of 295.50 g/mol. Its IUPAC name is 2-N-butyl-2-N-ethyl-4-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-butyl-2-N-ethyl-4-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
PubChem CID64976647
Molecular FormulaC16H29N3S
Molecular Weight295.50 g/mol
Exact Mass295.21
IUPAC Name2-N-butyl-2-N-ethyl-4-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
SMILESCCCCN(CC)c1nc2c(s1)CCCC2NCCC
InChIInChI=1S/C16H29N3S/c1-4-7-12-19(6-3)16-18-15-13(17-11-5-2)9-8-10-14(15)20-16/h13,17H,4-12H2,1-3H3
InChIKeyJDOQLECCLVCEOW-UHFFFAOYSA-N
XLogP4.15
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-butyl-2-N-ethyl-4-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
The IUPAC name of 2-N-butyl-2-N-ethyl-4-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine (CID 64976647) is 2-N-butyl-2-N-ethyl-4-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine.
What is the SMILES notation for 2-N-butyl-2-N-ethyl-4-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
The canonical SMILES for 2-N-butyl-2-N-ethyl-4-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine is CCCCN(CC)c1nc2c(s1)CCCC2NCCC.
What is the InChIKey of 2-N-butyl-2-N-ethyl-4-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
The InChIKey is JDOQLECCLVCEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3S/c1-4-7-12-19(6-3)16-18-15-13(17-11-5-2)9-8-10-14(15)20-16/h13,17H,4-12H2,1-3H3.
What are the key properties of 2-N-butyl-2-N-ethyl-4-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
2-N-butyl-2-N-ethyl-4-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine has a molecular weight of 295.50 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-butyl-2-N-ethyl-4-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine is sourced from PubChem (CID 64976647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).