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

C17H31N3S — CID 64977166

IUPAC2-N-butan-2-yl-2-N-butyl-4-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
SMILESCCCCN(c1nc2c(s1)CCCC2NCC)C(C)CC
InChIInChI=1S/C17H31N3S/c1-5-8-12-20(13(4)6-2)17-19-16-14(18-7-3)10-9-11-15(16)21-17/h13-14,18H,5-12H2,1-4H3
InChIKeyUYDMGLBCKATAOF-UHFFFAOYSA-N
MW309.52 g/mol
LogP4.53
Rot. Bonds8

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

2-N-butan-2-yl-2-N-butyl-4-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine (PubChem CID 64977166) has the molecular formula C17H31N3S and a molecular weight of 309.52 g/mol. Its IUPAC name is 2-N-butan-2-yl-2-N-butyl-4-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-butan-2-yl-2-N-butyl-4-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
PubChem CID64977166
Molecular FormulaC17H31N3S
Molecular Weight309.52 g/mol
Exact Mass309.22
IUPAC Name2-N-butan-2-yl-2-N-butyl-4-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
SMILESCCCCN(c1nc2c(s1)CCCC2NCC)C(C)CC
InChIInChI=1S/C17H31N3S/c1-5-8-12-20(13(4)6-2)17-19-16-14(18-7-3)10-9-11-15(16)21-17/h13-14,18H,5-12H2,1-4H3
InChIKeyUYDMGLBCKATAOF-UHFFFAOYSA-N
XLogP4.53
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-butan-2-yl-2-N-butyl-4-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
The IUPAC name of 2-N-butan-2-yl-2-N-butyl-4-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine (CID 64977166) is 2-N-butan-2-yl-2-N-butyl-4-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine.
What is the SMILES notation for 2-N-butan-2-yl-2-N-butyl-4-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
The canonical SMILES for 2-N-butan-2-yl-2-N-butyl-4-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine is CCCCN(c1nc2c(s1)CCCC2NCC)C(C)CC.
What is the InChIKey of 2-N-butan-2-yl-2-N-butyl-4-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
The InChIKey is UYDMGLBCKATAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3S/c1-5-8-12-20(13(4)6-2)17-19-16-14(18-7-3)10-9-11-15(16)21-17/h13-14,18H,5-12H2,1-4H3.
What are the key properties of 2-N-butan-2-yl-2-N-butyl-4-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
2-N-butan-2-yl-2-N-butyl-4-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine has a molecular weight of 309.52 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-butan-2-yl-2-N-butyl-4-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine is sourced from PubChem (CID 64977166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).