3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide

C18H31IN4OS — CID 111609765

IUPAC3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
SMILESCCCNC(=O)c1cccc(CN/C(=N/C)NCC(C)(C)SC)c1.I
InChIInChI=1S/C18H30N4OS.HI/c1-6-10-20-16(23)15-9-7-8-14(11-15)12-21-17(19-4)22-13-18(2,3)24-5;/h7-9,11H,6,10,12-13H2,1-5H3,(H,20,23)(H2,19,21,22);1H
InChIKeyNYZSFZGOJDPMSH-UHFFFAOYSA-N
MW478.44 g/mol
LogP3.25
Rot. Bonds8

About 3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide

3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide (PubChem CID 111609765) has the molecular formula C18H31IN4OS and a molecular weight of 478.44 g/mol. Its IUPAC name is 3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
PubChem CID111609765
Molecular FormulaC18H31IN4OS
Molecular Weight478.44 g/mol
Exact Mass478.13
IUPAC Name3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
SMILESCCCNC(=O)c1cccc(CN/C(=N/C)NCC(C)(C)SC)c1.I
InChIInChI=1S/C18H30N4OS.HI/c1-6-10-20-16(23)15-9-7-8-14(11-15)12-21-17(19-4)22-13-18(2,3)24-5;/h7-9,11H,6,10,12-13H2,1-5H3,(H,20,23)(H2,19,21,22);1H
InChIKeyNYZSFZGOJDPMSH-UHFFFAOYSA-N
XLogP3.25
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.44
LogP ≤ 53.25
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-N-propylbenzamide;hydroiodide
CID 111228390
3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111345526
3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111345527
3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]-N-propylbenzamide
CID 111609314
3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111182532
N-methyl-3-[2-[[N'-methyl-N-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111631602
3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111377462
3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 110968385
3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111260083
3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111845724
3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111218012
N-ethyl-3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111345010

Frequently Asked Questions

What is the IUPAC name of 3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide?
The IUPAC name of 3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide (CID 111609765) is 3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide is CCCNC(=O)c1cccc(CN/C(=N/C)NCC(C)(C)SC)c1.I.
What is the InChIKey of 3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide?
The InChIKey is NYZSFZGOJDPMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4OS.HI/c1-6-10-20-16(23)15-9-7-8-14(11-15)12-21-17(19-4)22-13-18(2,3)24-5;/h7-9,11H,6,10,12-13H2,1-5H3,(H,20,23)(H2,19,21,22);1H.
What are the key properties of 3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide?
3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide has a molecular weight of 478.44 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide is sourced from PubChem (CID 111609765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).