2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)methyl]-1-cyclopropylguanidine

C14H16ClN3S — CID 122082640

IUPAC2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)methyl]-1-cyclopropylguanidine
SMILESCc1c(C/N=C(\N)NC2CC2)sc2ccc(Cl)cc12
InChIInChI=1S/C14H16ClN3S/c1-8-11-6-9(15)2-5-12(11)19-13(8)7-17-14(16)18-10-3-4-10/h2,5-6,10H,3-4,7H2,1H3,(H3,16,17,18)
InChIKeyYGKYKCSJUXIAAF-UHFFFAOYSA-N
MW293.82 g/mol
LogP3.43
Rot. Bonds3

About 2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)methyl]-1-cyclopropylguanidine

2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)methyl]-1-cyclopropylguanidine (PubChem CID 122082640) has the molecular formula C14H16ClN3S and a molecular weight of 293.82 g/mol. Its IUPAC name is 2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)methyl]-1-cyclopropylguanidine.

Molecular Properties

Compound Name2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)methyl]-1-cyclopropylguanidine
PubChem CID122082640
Molecular FormulaC14H16ClN3S
Molecular Weight293.82 g/mol
Exact Mass293.08
IUPAC Name2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)methyl]-1-cyclopropylguanidine
SMILESCc1c(C/N=C(\N)NC2CC2)sc2ccc(Cl)cc12
InChIInChI=1S/C14H16ClN3S/c1-8-11-6-9(15)2-5-12(11)19-13(8)7-17-14(16)18-10-3-4-10/h2,5-6,10H,3-4,7H2,1H3,(H3,16,17,18)
InChIKeyYGKYKCSJUXIAAF-UHFFFAOYSA-N
XLogP3.43
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 78989976
2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopropylguanidine
CID 62532592
2-[(4-chloro-2-iodophenyl)methyl]-1-cyclobutylguanidine
CID 122095651
(2,5-dioxopyrrolidin-1-yl) 2-(5-chloro-3-methyl-1-benzothiophen-2-yl)acetate
CID 3375794
2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-1-cyclopentylguanidine
CID 119117834
1-cyclopropyl-2-[(3-methylphenyl)methyl]guanidine
CID 62361764
2-[(4-chloro-2-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide
CID 111806809
1-cyclopropyl-2-[(2-methylphenyl)methyl]guanidine
CID 62364183
2-[(2-chlorophenyl)methyl]-1-cyclopropylguanidine
CID 62364373
2-[(6-chloro-3-pyridinyl)methyl]-1-cyclopropylguanidine;hydroiodide
CID 110916460
1-cyclohexyl-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111817540
1-cyclopropyl-2-(thiophen-3-ylmethyl)guanidine
CID 62407822

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)methyl]-1-cyclopropylguanidine?
The IUPAC name of 2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)methyl]-1-cyclopropylguanidine (CID 122082640) is 2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)methyl]-1-cyclopropylguanidine.
What is the SMILES notation for 2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)methyl]-1-cyclopropylguanidine?
The canonical SMILES for 2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)methyl]-1-cyclopropylguanidine is Cc1c(C/N=C(\N)NC2CC2)sc2ccc(Cl)cc12.
What is the InChIKey of 2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)methyl]-1-cyclopropylguanidine?
The InChIKey is YGKYKCSJUXIAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3S/c1-8-11-6-9(15)2-5-12(11)19-13(8)7-17-14(16)18-10-3-4-10/h2,5-6,10H,3-4,7H2,1H3,(H3,16,17,18).
What are the key properties of 2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)methyl]-1-cyclopropylguanidine?
2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)methyl]-1-cyclopropylguanidine has a molecular weight of 293.82 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)methyl]-1-cyclopropylguanidine is sourced from PubChem (CID 122082640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).