N-butyl-4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide

C18H28N4O3S — CID 111141841

IUPACN-butyl-4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESCCCCNC(=O)c1ccc(CN/C(=N\C)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H28N4O3S/c1-3-4-10-20-17(23)15-7-5-14(6-8-15)12-21-18(19-2)22-16-9-11-26(24,25)13-16/h5-8,16H,3-4,9-13H2,1-2H3,(H,20,23)(H2,19,21,22)
InChIKeyWTUZKTGMIVIANB-UHFFFAOYSA-N
MW380.51 g/mol
LogP1.07
Rot. Bonds7

About N-butyl-4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide

N-butyl-4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide (PubChem CID 111141841) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is N-butyl-4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-butyl-4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
PubChem CID111141841
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC NameN-butyl-4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESCCCCNC(=O)c1ccc(CN/C(=N\C)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H28N4O3S/c1-3-4-10-20-17(23)15-7-5-14(6-8-15)12-21-18(19-2)22-16-9-11-26(24,25)13-16/h5-8,16H,3-4,9-13H2,1-2H3,(H,20,23)(H2,19,21,22)
InChIKeyWTUZKTGMIVIANB-UHFFFAOYSA-N
XLogP1.07
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-butyl-4-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111017866
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-pentylguanidine
CID 111141563
N-butyl-4-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111227694
N-[4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 111141599
tert-butyl 3-[[N-[[4-(butylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109466282
N-butyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111232783
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111141784
1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine
CID 111780853
1-(1,1-dioxothiolan-3-yl)-3-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methylguanidine
CID 111761157
1-(1,1-dioxothiolan-3-yl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111142703
1-(1,1-dioxothiolan-3-yl)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine
CID 111792342
N-butyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111179509

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-butyl-4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide (CID 111141841) is N-butyl-4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-butyl-4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-butyl-4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide is CCCCNC(=O)c1ccc(CN/C(=N\C)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-butyl-4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The InChIKey is WTUZKTGMIVIANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-3-4-10-20-17(23)15-7-5-14(6-8-15)12-21-18(19-2)22-16-9-11-26(24,25)13-16/h5-8,16H,3-4,9-13H2,1-2H3,(H,20,23)(H2,19,21,22).
What are the key properties of N-butyl-4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide?
N-butyl-4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide has a molecular weight of 380.51 g/mol, XLogP of 1.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111141841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).