1-[2-(5-chlorothiophen-2-yl)ethyl]-3-cyclohexyl-2-methylguanidine

C14H22ClN3S — CID 110957680

IUPAC1-[2-(5-chlorothiophen-2-yl)ethyl]-3-cyclohexyl-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(Cl)s1)NC1CCCCC1
InChIInChI=1S/C14H22ClN3S/c1-16-14(18-11-5-3-2-4-6-11)17-10-9-12-7-8-13(15)19-12/h7-8,11H,2-6,9-10H2,1H3,(H2,16,17,18)
InChIKeyBJGKFQPJZZXLHB-UHFFFAOYSA-N
MW299.87 g/mol
LogP3.44
Rot. Bonds4

About 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-cyclohexyl-2-methylguanidine

1-[2-(5-chlorothiophen-2-yl)ethyl]-3-cyclohexyl-2-methylguanidine (PubChem CID 110957680) has the molecular formula C14H22ClN3S and a molecular weight of 299.87 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-cyclohexyl-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)ethyl]-3-cyclohexyl-2-methylguanidine
PubChem CID110957680
Molecular FormulaC14H22ClN3S
Molecular Weight299.87 g/mol
Exact Mass299.12
IUPAC Name1-[2-(5-chlorothiophen-2-yl)ethyl]-3-cyclohexyl-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(Cl)s1)NC1CCCCC1
InChIInChI=1S/C14H22ClN3S/c1-16-14(18-11-5-3-2-4-6-11)17-10-9-12-7-8-13(15)19-12/h7-8,11H,2-6,9-10H2,1H3,(H2,16,17,18)
InChIKeyBJGKFQPJZZXLHB-UHFFFAOYSA-N
XLogP3.44
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.87
LogP ≤ 53.44
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-cyclopentyl-3-[2-(5-iodothiophen-2-yl)ethyl]-2-methylguanidine
CID 110992087
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111870022
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 119139318
1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 119149069
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111896597
1-(3-butoxypropyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine
CID 111239733
1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111072329
1-cyclohexyl-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 110957791
1-cyclopentyl-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 110991193
2-chloro-N-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzamide
CID 110958235
1-cyclobutyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 119154470
methyl 4-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzoate
CID 110958927

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-cyclohexyl-2-methylguanidine?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-cyclohexyl-2-methylguanidine (CID 110957680) is 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-cyclohexyl-2-methylguanidine.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-cyclohexyl-2-methylguanidine?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-cyclohexyl-2-methylguanidine is C/N=C(\NCCc1ccc(Cl)s1)NC1CCCCC1.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-cyclohexyl-2-methylguanidine?
The InChIKey is BJGKFQPJZZXLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3S/c1-16-14(18-11-5-3-2-4-6-11)17-10-9-12-7-8-13(15)19-12/h7-8,11H,2-6,9-10H2,1H3,(H2,16,17,18).
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-cyclohexyl-2-methylguanidine?
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-cyclohexyl-2-methylguanidine has a molecular weight of 299.87 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-cyclohexyl-2-methylguanidine is sourced from PubChem (CID 110957680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).