4-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide

C20H24N4OS — CID 111557048

IUPAC4-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1ccc(C(N)=O)cc1)NCC1(Sc2ccccc2)CC1
InChIInChI=1S/C20H24N4OS/c1-22-19(23-13-15-7-9-16(10-8-15)18(21)25)24-14-20(11-12-20)26-17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H2,21,25)(H2,22,23,24)
InChIKeyDBQLIYRGLOODJC-UHFFFAOYSA-N
MW368.51 g/mol
LogP2.78
Rot. Bonds7

About 4-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide

4-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide (PubChem CID 111557048) has the molecular formula C20H24N4OS and a molecular weight of 368.51 g/mol. Its IUPAC name is 4-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide
PubChem CID111557048
Molecular FormulaC20H24N4OS
Molecular Weight368.51 g/mol
Exact Mass368.17
IUPAC Name4-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1ccc(C(N)=O)cc1)NCC1(Sc2ccccc2)CC1
InChIInChI=1S/C20H24N4OS/c1-22-19(23-13-15-7-9-16(10-8-15)18(21)25)24-14-20(11-12-20)26-17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H2,21,25)(H2,22,23,24)
InChIKeyDBQLIYRGLOODJC-UHFFFAOYSA-N
XLogP2.78
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 52.78
H-Bond Donors ≤ 53
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

2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557360
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557790
N-tert-butyl-3-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111557028
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557721
2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557376
4-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 109469392
2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111557606
4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111198841
1,2-dimethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine
CID 111112058
N-[2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 111557014
4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111875269
1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557378

Frequently Asked Questions

What is the IUPAC name of 4-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of 4-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide (CID 111557048) is 4-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for 4-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide is C/N=C(/NCc1ccc(C(N)=O)cc1)NCC1(Sc2ccccc2)CC1.
What is the InChIKey of 4-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide?
The InChIKey is DBQLIYRGLOODJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS/c1-22-19(23-13-15-7-9-16(10-8-15)18(21)25)24-14-20(11-12-20)26-17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H2,21,25)(H2,22,23,24).
What are the key properties of 4-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide?
4-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide has a molecular weight of 368.51 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111557048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).