1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-thiomorpholin-4-ylethyl)guanidine

C14H23ClN4S2 — CID 119153470

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-thiomorpholin-4-ylethyl)guanidine
SMILESC/N=C(/NCCN1CCSCC1)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C14H23ClN4S2/c1-16-14(17-5-6-19-7-9-20-10-8-19)18(2)11-12-3-4-13(15)21-12/h3-4H,5-11H2,1-2H3,(H,16,17)
InChIKeyUAJWGFNVSJPLKS-UHFFFAOYSA-N
MW346.95 g/mol
LogP2.46
Rot. Bonds5

About 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-thiomorpholin-4-ylethyl)guanidine

1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-thiomorpholin-4-ylethyl)guanidine (PubChem CID 119153470) has the molecular formula C14H23ClN4S2 and a molecular weight of 346.95 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-thiomorpholin-4-ylethyl)guanidine.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-thiomorpholin-4-ylethyl)guanidine
PubChem CID119153470
Molecular FormulaC14H23ClN4S2
Molecular Weight346.95 g/mol
Exact Mass346.11
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-thiomorpholin-4-ylethyl)guanidine
SMILESC/N=C(/NCCN1CCSCC1)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C14H23ClN4S2/c1-16-14(17-5-6-19-7-9-20-10-8-19)18(2)11-12-3-4-13(15)21-12/h3-4H,5-11H2,1-2H3,(H,16,17)
InChIKeyUAJWGFNVSJPLKS-UHFFFAOYSA-N
XLogP2.46
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.95
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[2-[[N-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111363291
1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine
CID 119153728
1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111984695
1-[(5-chlorothiophen-2-yl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 109392571
1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111497756
1-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxy-2-phenylethyl)-1,2-dimethylguanidine
CID 119132914
1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111072329
2-[[N-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111501242
1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111363222
1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(thian-4-ylmethyl)guanidine;hydroiodide
CID 119158046
3-amino-1-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropyl-1-methylguanidine
CID 116513845
2-[4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-propylacetamide
CID 30957750

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-thiomorpholin-4-ylethyl)guanidine?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-thiomorpholin-4-ylethyl)guanidine (CID 119153470) is 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-thiomorpholin-4-ylethyl)guanidine.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-thiomorpholin-4-ylethyl)guanidine?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-thiomorpholin-4-ylethyl)guanidine is C/N=C(/NCCN1CCSCC1)N(C)Cc1ccc(Cl)s1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-thiomorpholin-4-ylethyl)guanidine?
The InChIKey is UAJWGFNVSJPLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN4S2/c1-16-14(17-5-6-19-7-9-20-10-8-19)18(2)11-12-3-4-13(15)21-12/h3-4H,5-11H2,1-2H3,(H,16,17).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-thiomorpholin-4-ylethyl)guanidine?
1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-thiomorpholin-4-ylethyl)guanidine has a molecular weight of 346.95 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-thiomorpholin-4-ylethyl)guanidine is sourced from PubChem (CID 119153470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).