5-N-(cyclopropylmethyl)-5-N-ethyl-2-methyl-1,3-benzothiazole-5,6-diamine

C14H19N3S — CID 63955330

IUPAC5-N-(cyclopropylmethyl)-5-N-ethyl-2-methyl-1,3-benzothiazole-5,6-diamine
SMILESCCN(CC1CC1)c1cc2nc(C)sc2cc1N
InChIInChI=1S/C14H19N3S/c1-3-17(8-10-4-5-10)13-7-12-14(6-11(13)15)18-9(2)16-12/h6-7,10H,3-5,8,15H2,1-2H3
InChIKeyACRCCTGKVLVMST-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.42
Rot. Bonds4

About 5-N-(cyclopropylmethyl)-5-N-ethyl-2-methyl-1,3-benzothiazole-5,6-diamine

5-N-(cyclopropylmethyl)-5-N-ethyl-2-methyl-1,3-benzothiazole-5,6-diamine (PubChem CID 63955330) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 5-N-(cyclopropylmethyl)-5-N-ethyl-2-methyl-1,3-benzothiazole-5,6-diamine.

Molecular Properties

Compound Name5-N-(cyclopropylmethyl)-5-N-ethyl-2-methyl-1,3-benzothiazole-5,6-diamine
PubChem CID63955330
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name5-N-(cyclopropylmethyl)-5-N-ethyl-2-methyl-1,3-benzothiazole-5,6-diamine
SMILESCCN(CC1CC1)c1cc2nc(C)sc2cc1N
InChIInChI=1S/C14H19N3S/c1-3-17(8-10-4-5-10)13-7-12-14(6-11(13)15)18-9(2)16-12/h6-7,10H,3-5,8,15H2,1-2H3
InChIKeyACRCCTGKVLVMST-UHFFFAOYSA-N
XLogP3.42
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-N-(cyclopropylmethyl)-5-N-ethyl-2-methyl-1,3-benzothiazole-5,6-diamine?
The IUPAC name of 5-N-(cyclopropylmethyl)-5-N-ethyl-2-methyl-1,3-benzothiazole-5,6-diamine (CID 63955330) is 5-N-(cyclopropylmethyl)-5-N-ethyl-2-methyl-1,3-benzothiazole-5,6-diamine.
What is the SMILES notation for 5-N-(cyclopropylmethyl)-5-N-ethyl-2-methyl-1,3-benzothiazole-5,6-diamine?
The canonical SMILES for 5-N-(cyclopropylmethyl)-5-N-ethyl-2-methyl-1,3-benzothiazole-5,6-diamine is CCN(CC1CC1)c1cc2nc(C)sc2cc1N.
What is the InChIKey of 5-N-(cyclopropylmethyl)-5-N-ethyl-2-methyl-1,3-benzothiazole-5,6-diamine?
The InChIKey is ACRCCTGKVLVMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-3-17(8-10-4-5-10)13-7-12-14(6-11(13)15)18-9(2)16-12/h6-7,10H,3-5,8,15H2,1-2H3.
What are the key properties of 5-N-(cyclopropylmethyl)-5-N-ethyl-2-methyl-1,3-benzothiazole-5,6-diamine?
5-N-(cyclopropylmethyl)-5-N-ethyl-2-methyl-1,3-benzothiazole-5,6-diamine has a molecular weight of 261.39 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(cyclopropylmethyl)-5-N-ethyl-2-methyl-1,3-benzothiazole-5,6-diamine is sourced from PubChem (CID 63955330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).