2-N-methyl-7-N-propyl-2-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine

C15H22N4S2 — CID 62754764

IUPAC2-N-methyl-7-N-propyl-2-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESCCCNC1CCCc2nc(N(C)Cc3cscn3)sc21
InChIInChI=1S/C15H22N4S2/c1-3-7-16-12-5-4-6-13-14(12)21-15(18-13)19(2)8-11-9-20-10-17-11/h9-10,12,16H,3-8H2,1-2H3
InChIKeyYXHCKRVOTCGMAK-UHFFFAOYSA-N
MW322.50 g/mol
LogP3.61
Rot. Bonds6

About 2-N-methyl-7-N-propyl-2-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine

2-N-methyl-7-N-propyl-2-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (PubChem CID 62754764) has the molecular formula C15H22N4S2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 2-N-methyl-7-N-propyl-2-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine.

Molecular Properties

Compound Name2-N-methyl-7-N-propyl-2-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
PubChem CID62754764
Molecular FormulaC15H22N4S2
Molecular Weight322.50 g/mol
Exact Mass322.13
IUPAC Name2-N-methyl-7-N-propyl-2-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESCCCNC1CCCc2nc(N(C)Cc3cscn3)sc21
InChIInChI=1S/C15H22N4S2/c1-3-7-16-12-5-4-6-13-14(12)21-15(18-13)19(2)8-11-9-20-10-17-11/h9-10,12,16H,3-8H2,1-2H3
InChIKeyYXHCKRVOTCGMAK-UHFFFAOYSA-N
XLogP3.61
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-7-N-propyl-2-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The IUPAC name of 2-N-methyl-7-N-propyl-2-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (CID 62754764) is 2-N-methyl-7-N-propyl-2-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine.
What is the SMILES notation for 2-N-methyl-7-N-propyl-2-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The canonical SMILES for 2-N-methyl-7-N-propyl-2-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is CCCNC1CCCc2nc(N(C)Cc3cscn3)sc21.
What is the InChIKey of 2-N-methyl-7-N-propyl-2-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The InChIKey is YXHCKRVOTCGMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S2/c1-3-7-16-12-5-4-6-13-14(12)21-15(18-13)19(2)8-11-9-20-10-17-11/h9-10,12,16H,3-8H2,1-2H3.
What are the key properties of 2-N-methyl-7-N-propyl-2-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
2-N-methyl-7-N-propyl-2-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine has a molecular weight of 322.50 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-7-N-propyl-2-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is sourced from PubChem (CID 62754764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).