1-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine

C14H17ClN4S — CID 119117832

IUPAC1-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCCc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C14H17ClN4S/c1-9(2)8-18-14(16)17-6-5-13-19-11-7-10(15)3-4-12(11)20-13/h3-4,7H,1,5-6,8H2,2H3,(H3,16,17,18)
InChIKeyDTJQRZTYZGVREB-UHFFFAOYSA-N
MW308.84 g/mol
LogP2.97
Rot. Bonds5

About 1-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine

1-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine (PubChem CID 119117832) has the molecular formula C14H17ClN4S and a molecular weight of 308.84 g/mol. Its IUPAC name is 1-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name1-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
PubChem CID119117832
Molecular FormulaC14H17ClN4S
Molecular Weight308.84 g/mol
Exact Mass308.09
IUPAC Name1-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCCc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C14H17ClN4S/c1-9(2)8-18-14(16)17-6-5-13-19-11-7-10(15)3-4-12(11)20-13/h3-4,7H,1,5-6,8H2,2H3,(H3,16,17,18)
InChIKeyDTJQRZTYZGVREB-UHFFFAOYSA-N
XLogP2.97
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.84
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tert-butyl-2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide
CID 119117825
(2S)-2-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119698364
4-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]butanamide
CID 119275972
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119698358
3-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]cyclopentane-1-carboxamide
CID 119698351
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-4-(methylamino)butanamide
CID 119698347
2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-1-cyclopentylguanidine
CID 119117834
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-4-methoxypiperidine-4-carboxamide
CID 119698375
3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122005961
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-2-(cyclopropylmethylamino)acetamide
CID 119698367
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111807283
1-[2-(4-methylphenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111601681

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 1-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine (CID 119117832) is 1-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 1-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 1-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine is C=C(C)C/N=C(\N)NCCc1nc2cc(Cl)ccc2s1.
What is the InChIKey of 1-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine?
The InChIKey is DTJQRZTYZGVREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4S/c1-9(2)8-18-14(16)17-6-5-13-19-11-7-10(15)3-4-12(11)20-13/h3-4,7H,1,5-6,8H2,2H3,(H3,16,17,18).
What are the key properties of 1-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine?
1-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine has a molecular weight of 308.84 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 119117832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).