2-N-methyl-2-N-pentan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine

C13H23N3S — CID 64977284

IUPAC2-N-methyl-2-N-pentan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
SMILESCCCC(C)N(C)c1nc2c(s1)CCCC2N
InChIInChI=1S/C13H23N3S/c1-4-6-9(2)16(3)13-15-12-10(14)7-5-8-11(12)17-13/h9-10H,4-8,14H2,1-3H3
InChIKeyPGUCEOXMJVHGCQ-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.10
Rot. Bonds4

About 2-N-methyl-2-N-pentan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine

2-N-methyl-2-N-pentan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine (PubChem CID 64977284) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is 2-N-methyl-2-N-pentan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-methyl-2-N-pentan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
PubChem CID64977284
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC Name2-N-methyl-2-N-pentan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
SMILESCCCC(C)N(C)c1nc2c(s1)CCCC2N
InChIInChI=1S/C13H23N3S/c1-4-6-9(2)16(3)13-15-12-10(14)7-5-8-11(12)17-13/h9-10H,4-8,14H2,1-3H3
InChIKeyPGUCEOXMJVHGCQ-UHFFFAOYSA-N
XLogP3.10
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-2-N-pentan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
The IUPAC name of 2-N-methyl-2-N-pentan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine (CID 64977284) is 2-N-methyl-2-N-pentan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine.
What is the SMILES notation for 2-N-methyl-2-N-pentan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
The canonical SMILES for 2-N-methyl-2-N-pentan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine is CCCC(C)N(C)c1nc2c(s1)CCCC2N.
What is the InChIKey of 2-N-methyl-2-N-pentan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
The InChIKey is PGUCEOXMJVHGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-4-6-9(2)16(3)13-15-12-10(14)7-5-8-11(12)17-13/h9-10H,4-8,14H2,1-3H3.
What are the key properties of 2-N-methyl-2-N-pentan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
2-N-methyl-2-N-pentan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine has a molecular weight of 253.41 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-2-N-pentan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine is sourced from PubChem (CID 64977284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).