2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine

C18H26N4O2S2 — CID 111939421

IUPAC2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1)NCc1ccsc1
InChIInChI=1S/C18H26N4O2S2/c1-14(2)22(4)26(23,24)17-7-5-15(6-8-17)11-20-18(19-3)21-12-16-9-10-25-13-16/h5-10,13-14H,11-12H2,1-4H3,(H2,19,20,21)
InChIKeyVBSJBOBBKRQHEY-UHFFFAOYSA-N
MW394.57 g/mol
LogP2.64
Rot. Bonds7

About 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine

2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine (PubChem CID 111939421) has the molecular formula C18H26N4O2S2 and a molecular weight of 394.57 g/mol. Its IUPAC name is 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine
PubChem CID111939421
Molecular FormulaC18H26N4O2S2
Molecular Weight394.57 g/mol
Exact Mass394.15
IUPAC Name2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1)NCc1ccsc1
InChIInChI=1S/C18H26N4O2S2/c1-14(2)22(4)26(23,24)17-7-5-15(6-8-17)11-20-18(19-3)21-12-16-9-10-25-13-16/h5-10,13-14H,11-12H2,1-4H3,(H2,19,20,21)
InChIKeyVBSJBOBBKRQHEY-UHFFFAOYSA-N
XLogP2.64
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.57
LogP ≤ 52.64
H-Bond Donors ≤ 52
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

1-butyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 111150442
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 119149005
1-(2-ethylbutyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 111890915
1-butyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111150441
2-methyl-1-(5-methylhexan-2-yl)-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111204281
1-cyclopentyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 110989791
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 111971608
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940134
2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939018
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111417005
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111217668
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111711370

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine (CID 111939421) is 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine is C/N=C(/NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1)NCc1ccsc1.
What is the InChIKey of 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine?
The InChIKey is VBSJBOBBKRQHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S2/c1-14(2)22(4)26(23,24)17-7-5-15(6-8-17)11-20-18(19-3)21-12-16-9-10-25-13-16/h5-10,13-14H,11-12H2,1-4H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine?
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine has a molecular weight of 394.57 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111939421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).