N-ethyl-2-[(4-methylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

C17H22N2S2 — CID 66065617

IUPACN-ethyl-2-[(4-methylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCCNC1CCCc2sc(CSc3ccc(C)cc3)nc21
InChIInChI=1S/C17H22N2S2/c1-3-18-14-5-4-6-15-17(14)19-16(21-15)11-20-13-9-7-12(2)8-10-13/h7-10,14,18H,3-6,11H2,1-2H3
InChIKeyFIRCOOACRNKBCD-UHFFFAOYSA-N
MW318.51 g/mol
LogP4.73
Rot. Bonds5

About N-ethyl-2-[(4-methylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

N-ethyl-2-[(4-methylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (PubChem CID 66065617) has the molecular formula C17H22N2S2 and a molecular weight of 318.51 g/mol. Its IUPAC name is N-ethyl-2-[(4-methylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.

Molecular Properties

Compound NameN-ethyl-2-[(4-methylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
PubChem CID66065617
Molecular FormulaC17H22N2S2
Molecular Weight318.51 g/mol
Exact Mass318.12
IUPAC NameN-ethyl-2-[(4-methylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCCNC1CCCc2sc(CSc3ccc(C)cc3)nc21
InChIInChI=1S/C17H22N2S2/c1-3-18-14-5-4-6-15-17(14)19-16(21-15)11-20-13-9-7-12(2)8-10-13/h7-10,14,18H,3-6,11H2,1-2H3
InChIKeyFIRCOOACRNKBCD-UHFFFAOYSA-N
XLogP4.73
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.51
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(4-methylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The IUPAC name of N-ethyl-2-[(4-methylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (CID 66065617) is N-ethyl-2-[(4-methylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.
What is the SMILES notation for N-ethyl-2-[(4-methylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The canonical SMILES for N-ethyl-2-[(4-methylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is CCNC1CCCc2sc(CSc3ccc(C)cc3)nc21.
What is the InChIKey of N-ethyl-2-[(4-methylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The InChIKey is FIRCOOACRNKBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2S2/c1-3-18-14-5-4-6-15-17(14)19-16(21-15)11-20-13-9-7-12(2)8-10-13/h7-10,14,18H,3-6,11H2,1-2H3.
What are the key properties of N-ethyl-2-[(4-methylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
N-ethyl-2-[(4-methylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine has a molecular weight of 318.51 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(4-methylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is sourced from PubChem (CID 66065617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).