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

C12H18ClN3S — CID 111870022

IUPAC1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine
SMILESC/N=C(/NCCc1ccc(Cl)s1)NCC1CC1
InChIInChI=1S/C12H18ClN3S/c1-14-12(16-8-9-2-3-9)15-7-6-10-4-5-11(13)17-10/h4-5,9H,2-3,6-8H2,1H3,(H2,14,15,16)
InChIKeyMKDWHZZBWKCIIQ-UHFFFAOYSA-N
MW271.82 g/mol
LogP2.52
Rot. Bonds5

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

1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine (PubChem CID 111870022) has the molecular formula C12H18ClN3S and a molecular weight of 271.82 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine
PubChem CID111870022
Molecular FormulaC12H18ClN3S
Molecular Weight271.82 g/mol
Exact Mass271.09
IUPAC Name1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine
SMILESC/N=C(/NCCc1ccc(Cl)s1)NCC1CC1
InChIInChI=1S/C12H18ClN3S/c1-14-12(16-8-9-2-3-9)15-7-6-10-4-5-11(13)17-10/h4-5,9H,2-3,6-8H2,1H3,(H2,14,15,16)
InChIKeyMKDWHZZBWKCIIQ-UHFFFAOYSA-N
XLogP2.52
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.82
LogP ≤ 52.52
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-[2-(5-bromothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111863259
1-butyl-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine
CID 111149698
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-cyclohexyl-2-methylguanidine
CID 110957680
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-(cyclopropylmethyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349588
1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 119149069
1-[2-(4-chlorophenyl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111196239
1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111072329
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111214127
1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613688
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111265689

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine (CID 111870022) is 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine is C/N=C(/NCCc1ccc(Cl)s1)NCC1CC1.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine?
The InChIKey is MKDWHZZBWKCIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3S/c1-14-12(16-8-9-2-3-9)15-7-6-10-4-5-11(13)17-10/h4-5,9H,2-3,6-8H2,1H3,(H2,14,15,16).
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine?
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine has a molecular weight of 271.82 g/mol, XLogP of 2.52, 5 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-(cyclopropylmethyl)-2-methylguanidine is sourced from PubChem (CID 111870022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).