3-amino-1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-2-phenylguanidine

C13H15ClN4S — CID 116513843

IUPAC3-amino-1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-2-phenylguanidine
SMILESCN(Cc1ccc(Cl)s1)/C(=N/c1ccccc1)NN
InChIInChI=1S/C13H15ClN4S/c1-18(9-11-7-8-12(14)19-11)13(17-15)16-10-5-3-2-4-6-10/h2-8H,9,15H2,1H3,(H,16,17)
InChIKeyUEHNPHKLYLXKSN-UHFFFAOYSA-N
MW294.81 g/mol
LogP2.98
Rot. Bonds3

About 3-amino-1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-2-phenylguanidine

3-amino-1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-2-phenylguanidine (PubChem CID 116513843) has the molecular formula C13H15ClN4S and a molecular weight of 294.81 g/mol. Its IUPAC name is 3-amino-1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-2-phenylguanidine.

Molecular Properties

Compound Name3-amino-1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-2-phenylguanidine
PubChem CID116513843
Molecular FormulaC13H15ClN4S
Molecular Weight294.81 g/mol
Exact Mass294.07
IUPAC Name3-amino-1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-2-phenylguanidine
SMILESCN(Cc1ccc(Cl)s1)/C(=N/c1ccccc1)NN
InChIInChI=1S/C13H15ClN4S/c1-18(9-11-7-8-12(14)19-11)13(17-15)16-10-5-3-2-4-6-10/h2-8H,9,15H2,1H3,(H,16,17)
InChIKeyUEHNPHKLYLXKSN-UHFFFAOYSA-N
XLogP2.98
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropyl-1-methylguanidine
CID 116513845
1-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxy-2-phenylethyl)-1,2-dimethylguanidine
CID 119132914
N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide
CID 60646136
1-(5-chlorothiophen-2-yl)-N-(hydrazinylmethyl)-N-methylmethanamine
CID 115260926
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-oxobutanamide
CID 60951660
1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111984695
N-[1-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-oxopropan-2-yl]benzamide
CID 78792347
(2R)-2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylpropanamide
CID 78973111
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylpropanamide
CID 60937566
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methylurea
CID 47107929
2-(carbamoylamino)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 167865036
1-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropyl-1-methylguanidine
CID 62362340

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-2-phenylguanidine?
The IUPAC name of 3-amino-1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-2-phenylguanidine (CID 116513843) is 3-amino-1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-2-phenylguanidine.
What is the SMILES notation for 3-amino-1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-2-phenylguanidine?
The canonical SMILES for 3-amino-1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-2-phenylguanidine is CN(Cc1ccc(Cl)s1)/C(=N/c1ccccc1)NN.
What is the InChIKey of 3-amino-1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-2-phenylguanidine?
The InChIKey is UEHNPHKLYLXKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4S/c1-18(9-11-7-8-12(14)19-11)13(17-15)16-10-5-3-2-4-6-10/h2-8H,9,15H2,1H3,(H,16,17).
What are the key properties of 3-amino-1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-2-phenylguanidine?
3-amino-1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-2-phenylguanidine has a molecular weight of 294.81 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-2-phenylguanidine is sourced from PubChem (CID 116513843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).