2-N-[(5-chlorothiophen-2-yl)methyl]-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine

C15H20ClN3S2 — CID 64977361

IUPAC2-N-[(5-chlorothiophen-2-yl)methyl]-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
SMILESCCNC1CCCc2sc(N(C)Cc3ccc(Cl)s3)nc21
InChIInChI=1S/C15H20ClN3S2/c1-3-17-11-5-4-6-12-14(11)18-15(21-12)19(2)9-10-7-8-13(16)20-10/h7-8,11,17H,3-6,9H2,1-2H3
InChIKeyOYAWKIZZZKTOOL-UHFFFAOYSA-N
MW341.93 g/mol
LogP4.48
Rot. Bonds5

About 2-N-[(5-chlorothiophen-2-yl)methyl]-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine

2-N-[(5-chlorothiophen-2-yl)methyl]-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine (PubChem CID 64977361) has the molecular formula C15H20ClN3S2 and a molecular weight of 341.93 g/mol. Its IUPAC name is 2-N-[(5-chlorothiophen-2-yl)methyl]-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[(5-chlorothiophen-2-yl)methyl]-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
PubChem CID64977361
Molecular FormulaC15H20ClN3S2
Molecular Weight341.93 g/mol
Exact Mass341.08
IUPAC Name2-N-[(5-chlorothiophen-2-yl)methyl]-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
SMILESCCNC1CCCc2sc(N(C)Cc3ccc(Cl)s3)nc21
InChIInChI=1S/C15H20ClN3S2/c1-3-17-11-5-4-6-12-14(11)18-15(21-12)19(2)9-10-7-8-13(16)20-10/h7-8,11,17H,3-6,9H2,1-2H3
InChIKeyOYAWKIZZZKTOOL-UHFFFAOYSA-N
XLogP4.48
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.93
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(5-chlorothiophen-2-yl)methyl]-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
The IUPAC name of 2-N-[(5-chlorothiophen-2-yl)methyl]-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine (CID 64977361) is 2-N-[(5-chlorothiophen-2-yl)methyl]-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine.
What is the SMILES notation for 2-N-[(5-chlorothiophen-2-yl)methyl]-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
The canonical SMILES for 2-N-[(5-chlorothiophen-2-yl)methyl]-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine is CCNC1CCCc2sc(N(C)Cc3ccc(Cl)s3)nc21.
What is the InChIKey of 2-N-[(5-chlorothiophen-2-yl)methyl]-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
The InChIKey is OYAWKIZZZKTOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3S2/c1-3-17-11-5-4-6-12-14(11)18-15(21-12)19(2)9-10-7-8-13(16)20-10/h7-8,11,17H,3-6,9H2,1-2H3.
What are the key properties of 2-N-[(5-chlorothiophen-2-yl)methyl]-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
2-N-[(5-chlorothiophen-2-yl)methyl]-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine has a molecular weight of 341.93 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(5-chlorothiophen-2-yl)methyl]-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine is sourced from PubChem (CID 64977361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).