N-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide

C18H27IN4O3S — CID 111142616

IUPACN-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
SMILESC/N=C(\NCc1cccc(NC(=O)C2CCC2)c1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C18H26N4O3S.HI/c1-19-18(22-16-8-9-26(24,25)12-16)20-11-13-4-2-7-15(10-13)21-17(23)14-5-3-6-14;/h2,4,7,10,14,16H,3,5-6,8-9,11-12H2,1H3,(H,21,23)(H2,19,20,22);1H
InChIKeySHSCVVPPUSQZJP-UHFFFAOYSA-N
MW506.41 g/mol
LogP1.90
Rot. Bonds5

About N-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide

N-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide (PubChem CID 111142616) has the molecular formula C18H27IN4O3S and a molecular weight of 506.41 g/mol. Its IUPAC name is N-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
PubChem CID111142616
Molecular FormulaC18H27IN4O3S
Molecular Weight506.41 g/mol
Exact Mass506.08
IUPAC NameN-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
SMILESC/N=C(\NCc1cccc(NC(=O)C2CCC2)c1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C18H26N4O3S.HI/c1-19-18(22-16-8-9-26(24,25)12-16)20-11-13-4-2-7-15(10-13)21-17(23)14-5-3-6-14;/h2,4,7,10,14,16H,3,5-6,8-9,11-12H2,1H3,(H,21,23)(H2,19,20,22);1H
InChIKeySHSCVVPPUSQZJP-UHFFFAOYSA-N
XLogP1.90
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.41
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The IUPAC name of N-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide (CID 111142616) is N-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide is C/N=C(\NCc1cccc(NC(=O)C2CCC2)c1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of N-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The InChIKey is SHSCVVPPUSQZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S.HI/c1-19-18(22-16-8-9-26(24,25)12-16)20-11-13-4-2-7-15(10-13)21-17(23)14-5-3-6-14;/h2,4,7,10,14,16H,3,5-6,8-9,11-12H2,1H3,(H,21,23)(H2,19,20,22);1H.
What are the key properties of N-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
N-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide has a molecular weight of 506.41 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide is sourced from PubChem (CID 111142616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).