1-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea

C22H31N5OS — CID 111677582

IUPAC1-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
SMILESC/N=C(/NCc1ccc(NC(=O)NC(C)C)cc1)NCC(C)Sc1ccccc1
InChIInChI=1S/C22H31N5OS/c1-16(2)26-22(28)27-19-12-10-18(11-13-19)15-25-21(23-4)24-14-17(3)29-20-8-6-5-7-9-20/h5-13,16-17H,14-15H2,1-4H3,(H2,23,24,25)(H2,26,27,28)
InChIKeyPLWCBOHOMWLABI-UHFFFAOYSA-N
MW413.59 g/mol
LogP4.06
Rot. Bonds8

About 1-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea

1-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea (PubChem CID 111677582) has the molecular formula C22H31N5OS and a molecular weight of 413.59 g/mol. Its IUPAC name is 1-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
PubChem CID111677582
Molecular FormulaC22H31N5OS
Molecular Weight413.59 g/mol
Exact Mass413.22
IUPAC Name1-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
SMILESC/N=C(/NCc1ccc(NC(=O)NC(C)C)cc1)NCC(C)Sc1ccccc1
InChIInChI=1S/C22H31N5OS/c1-16(2)26-22(28)27-19-12-10-18(11-13-19)15-25-21(23-4)24-14-17(3)29-20-8-6-5-7-9-20/h5-13,16-17H,14-15H2,1-4H3,(H2,23,24,25)(H2,26,27,28)
InChIKeyPLWCBOHOMWLABI-UHFFFAOYSA-N
XLogP4.06
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.06
H-Bond Donors ≤ 54
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

N-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111676676
1-[4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111245469
1-[4-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111636009
1-[4-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111882805
1-[4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111854681
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111676977
1-[4-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111678808
1-[4-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111686102
N-[3-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111676906
1-[4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111626241
1-[4-[[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111363080
1-[4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111198370

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea (CID 111677582) is 1-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea is C/N=C(/NCc1ccc(NC(=O)NC(C)C)cc1)NCC(C)Sc1ccccc1.
What is the InChIKey of 1-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea?
The InChIKey is PLWCBOHOMWLABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5OS/c1-16(2)26-22(28)27-19-12-10-18(11-13-19)15-25-21(23-4)24-14-17(3)29-20-8-6-5-7-9-20/h5-13,16-17H,14-15H2,1-4H3,(H2,23,24,25)(H2,26,27,28).
What are the key properties of 1-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea?
1-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea has a molecular weight of 413.59 g/mol, XLogP of 4.06, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 111677582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).