1-[(4-chlorophenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine

C14H16ClN3S — CID 111130694

IUPAC1-[(4-chlorophenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccc(Cl)cc1)NCc1ccsc1
InChIInChI=1S/C14H16ClN3S/c1-16-14(18-9-12-6-7-19-10-12)17-8-11-2-4-13(15)5-3-11/h2-7,10H,8-9H2,1H3,(H2,16,17,18)
InChIKeyNFMMOPLNPJJWBP-UHFFFAOYSA-N
MW293.82 g/mol
LogP3.27
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine

1-[(4-chlorophenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine (PubChem CID 111130694) has the molecular formula C14H16ClN3S and a molecular weight of 293.82 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
PubChem CID111130694
Molecular FormulaC14H16ClN3S
Molecular Weight293.82 g/mol
Exact Mass293.08
IUPAC Name1-[(4-chlorophenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccc(Cl)cc1)NCc1ccsc1
InChIInChI=1S/C14H16ClN3S/c1-16-14(18-9-12-6-7-19-10-12)17-8-11-2-4-13(15)5-3-11/h2-7,10H,8-9H2,1H3,(H2,16,17,18)
InChIKeyNFMMOPLNPJJWBP-UHFFFAOYSA-N
XLogP3.27
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 53.27
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-(4-chlorophenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111196680
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111181367
1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703417
2-methyl-1-prop-2-ynyl-3-(thiophen-3-ylmethyl)guanidine
CID 111849920
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111411282
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111940767
2-methyl-1-[(4-nitrophenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939736
N,N-diethyl-4-[[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide
CID 111940325
1-[(4-chlorophenyl)methyl]-2-methyl-3-propylguanidine
CID 111131872
2-methyl-1-[2-(4-methylphenyl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111601790
1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111941325
1-[(2-ethylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111635808

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine (CID 111130694) is 1-[(4-chlorophenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine is C/N=C(/NCc1ccc(Cl)cc1)NCc1ccsc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The InChIKey is NFMMOPLNPJJWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3S/c1-16-14(18-9-12-6-7-19-10-12)17-8-11-2-4-13(15)5-3-11/h2-7,10H,8-9H2,1H3,(H2,16,17,18).
What are the key properties of 1-[(4-chlorophenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
1-[(4-chlorophenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine has a molecular weight of 293.82 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111130694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).