N-tert-butyl-3-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide

C24H32N4OS — CID 111557028

IUPACN-tert-butyl-3-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1cccc(C(=O)NC(C)(C)C)c1)NCC1(Sc2ccccc2)CC1
InChIInChI=1S/C24H32N4OS/c1-23(2,3)28-21(29)19-10-8-9-18(15-19)16-26-22(25-4)27-17-24(13-14-24)30-20-11-6-5-7-12-20/h5-12,15H,13-14,16-17H2,1-4H3,(H,28,29)(H2,25,26,27)
InChIKeyUKYCBHMUNBYYOP-UHFFFAOYSA-N
MW424.61 g/mol
LogP4.20
Rot. Bonds7

About N-tert-butyl-3-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide

N-tert-butyl-3-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide (PubChem CID 111557028) has the molecular formula C24H32N4OS and a molecular weight of 424.61 g/mol. Its IUPAC name is N-tert-butyl-3-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide
PubChem CID111557028
Molecular FormulaC24H32N4OS
Molecular Weight424.61 g/mol
Exact Mass424.23
IUPAC NameN-tert-butyl-3-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1cccc(C(=O)NC(C)(C)C)c1)NCC1(Sc2ccccc2)CC1
InChIInChI=1S/C24H32N4OS/c1-23(2,3)28-21(29)19-10-8-9-18(15-19)16-26-22(25-4)27-17-24(13-14-24)30-20-11-6-5-7-12-20/h5-12,15H,13-14,16-17H2,1-4H3,(H,28,29)(H2,25,26,27)
InChIKeyUKYCBHMUNBYYOP-UHFFFAOYSA-N
XLogP4.20
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 54.20
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

4-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111557048
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557721
N-tert-butyl-3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111635996
N-tert-butyl-3-[[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111174855
N-tert-butyl-3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111251723
N-tert-butyl-3-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide
CID 111006279
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557790
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557360
N-cyclopropyl-2-[3-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111557055
3-[[[ethylamino-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111557102
N-tert-butyl-3-[[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111394074
3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
CID 110964920

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-tert-butyl-3-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide (CID 111557028) is N-tert-butyl-3-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-tert-butyl-3-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-tert-butyl-3-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide is C/N=C(/NCc1cccc(C(=O)NC(C)(C)C)c1)NCC1(Sc2ccccc2)CC1.
What is the InChIKey of N-tert-butyl-3-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide?
The InChIKey is UKYCBHMUNBYYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4OS/c1-23(2,3)28-21(29)19-10-8-9-18(15-19)16-26-22(25-4)27-17-24(13-14-24)30-20-11-6-5-7-12-20/h5-12,15H,13-14,16-17H2,1-4H3,(H,28,29)(H2,25,26,27).
What are the key properties of N-tert-butyl-3-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide?
N-tert-butyl-3-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide has a molecular weight of 424.61 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111557028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).