1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine

C15H23N5OS — CID 111234587

IUPAC1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
SMILESC/N=C(/NCCNc1nc2ccccc2s1)NC(C)COC
InChIInChI=1S/C15H23N5OS/c1-11(10-21-3)19-14(16-2)17-8-9-18-15-20-12-6-4-5-7-13(12)22-15/h4-7,11H,8-10H2,1-3H3,(H,18,20)(H2,16,17,19)
InChIKeyCPRQYAGEJVCQKW-UHFFFAOYSA-N
MW321.45 g/mol
LogP1.91
Rot. Bonds7

About 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine

1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine (PubChem CID 111234587) has the molecular formula C15H23N5OS and a molecular weight of 321.45 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
PubChem CID111234587
Molecular FormulaC15H23N5OS
Molecular Weight321.45 g/mol
Exact Mass321.16
IUPAC Name1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
SMILESC/N=C(/NCCNc1nc2ccccc2s1)NC(C)COC
InChIInChI=1S/C15H23N5OS/c1-11(10-21-3)19-14(16-2)17-8-9-18-15-20-12-6-4-5-7-13(12)22-15/h4-7,11H,8-10H2,1-3H3,(H,18,20)(H2,16,17,19)
InChIKeyCPRQYAGEJVCQKW-UHFFFAOYSA-N
XLogP1.91
TPSA70.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222033
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111150865
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182703
tert-butyl N-[2-[[N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885500
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111611310
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111354676
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
CID 111236106
(2S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-ethoxypropanamide
CID 94809192
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110999031
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(2-methylphenoxy)ethyl]guanidine
CID 111235415
1-(1-methoxypropan-2-yl)-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111237513
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,3-dimethylbutanamide
CID 47165966

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
The IUPAC name of 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine (CID 111234587) is 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
The canonical SMILES for 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine is C/N=C(/NCCNc1nc2ccccc2s1)NC(C)COC.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
The InChIKey is CPRQYAGEJVCQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5OS/c1-11(10-21-3)19-14(16-2)17-8-9-18-15-20-12-6-4-5-7-13(12)22-15/h4-7,11H,8-10H2,1-3H3,(H,18,20)(H2,16,17,19).
What are the key properties of 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine has a molecular weight of 321.45 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine is sourced from PubChem (CID 111234587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).