1-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxy-2-phenylethyl)-1,2-dimethylguanidine

C16H20ClN3OS — CID 119132914

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxy-2-phenylethyl)-1,2-dimethylguanidine
SMILESC/N=C(/NCC(O)c1ccccc1)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C16H20ClN3OS/c1-18-16(20(2)11-13-8-9-15(17)22-13)19-10-14(21)12-6-4-3-5-7-12/h3-9,14,21H,10-11H2,1-2H3,(H,18,19)
InChIKeyDHNCJQIZPRFYPD-UHFFFAOYSA-N
MW337.88 g/mol
LogP3.14
Rot. Bonds5

About 1-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxy-2-phenylethyl)-1,2-dimethylguanidine

1-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxy-2-phenylethyl)-1,2-dimethylguanidine (PubChem CID 119132914) has the molecular formula C16H20ClN3OS and a molecular weight of 337.88 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxy-2-phenylethyl)-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxy-2-phenylethyl)-1,2-dimethylguanidine
PubChem CID119132914
Molecular FormulaC16H20ClN3OS
Molecular Weight337.88 g/mol
Exact Mass337.10
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxy-2-phenylethyl)-1,2-dimethylguanidine
SMILESC/N=C(/NCC(O)c1ccccc1)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C16H20ClN3OS/c1-18-16(20(2)11-13-8-9-15(17)22-13)19-10-14(21)12-6-4-3-5-7-12/h3-9,14,21H,10-11H2,1-2H3,(H,18,19)
InChIKeyDHNCJQIZPRFYPD-UHFFFAOYSA-N
XLogP3.14
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.88
LogP ≤ 53.14
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'}

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Related Compounds

1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111984695
N-[2-[[N-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111363291
3-amino-1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-2-phenylguanidine
CID 116513843
1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111363222
1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-thiomorpholin-4-ylethyl)guanidine
CID 119153470
N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide
CID 60646136
2-[[N-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111501242
3-[2-(3-chlorophenyl)-2-hydroxyethyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine;hydroiodide
CID 119152520
1-(1-benzofuran-2-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2-dimethylguanidine
CID 119152433
1-[(5-chlorothiophen-2-yl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 109392571
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-phenylacetic acid
CID 61441934
N-benzyl-2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanamide
CID 51178868

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxy-2-phenylethyl)-1,2-dimethylguanidine?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxy-2-phenylethyl)-1,2-dimethylguanidine (CID 119132914) is 1-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxy-2-phenylethyl)-1,2-dimethylguanidine.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxy-2-phenylethyl)-1,2-dimethylguanidine?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxy-2-phenylethyl)-1,2-dimethylguanidine is C/N=C(/NCC(O)c1ccccc1)N(C)Cc1ccc(Cl)s1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxy-2-phenylethyl)-1,2-dimethylguanidine?
The InChIKey is DHNCJQIZPRFYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OS/c1-18-16(20(2)11-13-8-9-15(17)22-13)19-10-14(21)12-6-4-3-5-7-12/h3-9,14,21H,10-11H2,1-2H3,(H,18,19).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxy-2-phenylethyl)-1,2-dimethylguanidine?
1-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxy-2-phenylethyl)-1,2-dimethylguanidine has a molecular weight of 337.88 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxy-2-phenylethyl)-1,2-dimethylguanidine is sourced from PubChem (CID 119132914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).