2-N-butyl-2-N-cyclopropyl-7-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine

C17H29N3S — CID 62754951

IUPAC2-N-butyl-2-N-cyclopropyl-7-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine
SMILESCCCCN(c1nc2c(s1)C(NC)CC(C)(C)C2)C1CC1
InChIInChI=1S/C17H29N3S/c1-5-6-9-20(12-7-8-12)16-19-14-11-17(2,3)10-13(18-4)15(14)21-16/h12-13,18H,5-11H2,1-4H3
InChIKeyKXPRIBJGUXDRDP-UHFFFAOYSA-N
MW307.51 g/mol
LogP4.14
Rot. Bonds6

About 2-N-butyl-2-N-cyclopropyl-7-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine

2-N-butyl-2-N-cyclopropyl-7-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (PubChem CID 62754951) has the molecular formula C17H29N3S and a molecular weight of 307.51 g/mol. Its IUPAC name is 2-N-butyl-2-N-cyclopropyl-7-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine.

Molecular Properties

Compound Name2-N-butyl-2-N-cyclopropyl-7-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine
PubChem CID62754951
Molecular FormulaC17H29N3S
Molecular Weight307.51 g/mol
Exact Mass307.21
IUPAC Name2-N-butyl-2-N-cyclopropyl-7-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine
SMILESCCCCN(c1nc2c(s1)C(NC)CC(C)(C)C2)C1CC1
InChIInChI=1S/C17H29N3S/c1-5-6-9-20(12-7-8-12)16-19-14-11-17(2,3)10-13(18-4)15(14)21-16/h12-13,18H,5-11H2,1-4H3
InChIKeyKXPRIBJGUXDRDP-UHFFFAOYSA-N
XLogP4.14
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.51
LogP ≤ 54.14
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-cyclopropyl-7-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine?
The IUPAC name of 2-N-butyl-2-N-cyclopropyl-7-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (CID 62754951) is 2-N-butyl-2-N-cyclopropyl-7-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine.
What is the SMILES notation for 2-N-butyl-2-N-cyclopropyl-7-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine?
The canonical SMILES for 2-N-butyl-2-N-cyclopropyl-7-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine is CCCCN(c1nc2c(s1)C(NC)CC(C)(C)C2)C1CC1.
What is the InChIKey of 2-N-butyl-2-N-cyclopropyl-7-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine?
The InChIKey is KXPRIBJGUXDRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3S/c1-5-6-9-20(12-7-8-12)16-19-14-11-17(2,3)10-13(18-4)15(14)21-16/h12-13,18H,5-11H2,1-4H3.
What are the key properties of 2-N-butyl-2-N-cyclopropyl-7-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine?
2-N-butyl-2-N-cyclopropyl-7-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine has a molecular weight of 307.51 g/mol, XLogP of 4.14, 6 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-cyclopropyl-7-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine is sourced from PubChem (CID 62754951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).