1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine

C18H29N5S — CID 111514114

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
SMILESC/N=C(/NCCCn1nc(C)cc1C)NCC(C)Cc1cccs1
InChIInChI=1S/C18H29N5S/c1-14(11-17-7-5-10-24-17)13-21-18(19-4)20-8-6-9-23-16(3)12-15(2)22-23/h5,7,10,12,14H,6,8-9,11,13H2,1-4H3,(H2,19,20,21)
InChIKeyOMQBFPNIZQDFBY-UHFFFAOYSA-N
MW347.53 g/mol
LogP3.00
Rot. Bonds8

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine (PubChem CID 111514114) has the molecular formula C18H29N5S and a molecular weight of 347.53 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
PubChem CID111514114
Molecular FormulaC18H29N5S
Molecular Weight347.53 g/mol
Exact Mass347.21
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
SMILESC/N=C(/NCCCn1nc(C)cc1C)NCC(C)Cc1cccs1
InChIInChI=1S/C18H29N5S/c1-14(11-17-7-5-10-24-17)13-21-18(19-4)20-8-6-9-23-16(3)12-15(2)22-23/h5,7,10,12,14H,6,8-9,11,13H2,1-4H3,(H2,19,20,21)
InChIKeyOMQBFPNIZQDFBY-UHFFFAOYSA-N
XLogP3.00
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111516658
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673680
1-[2-(diethylamino)-2-phenylethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111011015
2-methyl-1-(3-methylbutyl)-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111494987
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-propylguanidine
CID 111225449
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine
CID 111280553
1-(2-methoxyethyl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111491932
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673110
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111278789
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111280305
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111280552

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine (CID 111514114) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine is C/N=C(/NCCCn1nc(C)cc1C)NCC(C)Cc1cccs1.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
The InChIKey is OMQBFPNIZQDFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5S/c1-14(11-17-7-5-10-24-17)13-21-18(19-4)20-8-6-9-23-16(3)12-15(2)22-23/h5,7,10,12,14H,6,8-9,11,13H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine has a molecular weight of 347.53 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine is sourced from PubChem (CID 111514114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).