4-(2,3-dimethylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

C19H31IN4O2S — CID 111238576

IUPAC4-(2,3-dimethylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CCS(=O)(=O)C1)N1CCN(c2cccc(C)c2C)CC1.I
InChIInChI=1S/C19H30N4O2S.HI/c1-15-5-4-6-18(16(15)2)22-8-10-23(11-9-22)19(20-3)21-13-17-7-12-26(24,25)14-17;/h4-6,17H,7-14H2,1-3H3,(H,20,21);1H
InChIKeySMIVKUSNERHVBR-UHFFFAOYSA-N
MW506.45 g/mol
LogP2.05
Rot. Bonds3

About 4-(2,3-dimethylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

4-(2,3-dimethylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111238576) has the molecular formula C19H31IN4O2S and a molecular weight of 506.45 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(2,3-dimethylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111238576
Molecular FormulaC19H31IN4O2S
Molecular Weight506.45 g/mol
Exact Mass506.12
IUPAC Name4-(2,3-dimethylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CCS(=O)(=O)C1)N1CCN(c2cccc(C)c2C)CC1.I
InChIInChI=1S/C19H30N4O2S.HI/c1-15-5-4-6-18(16(15)2)22-8-10-23(11-9-22)19(20-3)21-13-17-7-12-26(24,25)14-17;/h4-6,17H,7-14H2,1-3H3,(H,20,21);1H
InChIKeySMIVKUSNERHVBR-UHFFFAOYSA-N
XLogP2.05
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.45
LogP ≤ 52.05
H-Bond Donors ≤ 51
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

N-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111184817
4-(2,3-dimethylphenyl)-N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]piperazine-1-carboximidamide
CID 111238595
N-(cyclopropylmethyl)-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 25349553
N-(cyclopentylmethyl)-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 108902650
N-tert-butyl-2-[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
CID 111238432
4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]thiane 1,1-dioxide
CID 155975423
4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111238422
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 122564074
4-(2-chlorophenyl)-N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide
CID 111177360
4-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111238054
N-[3-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111238574
4-(2,3-dimethylphenyl)-N'-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide
CID 111513113

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(2,3-dimethylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111238576) is 4-(2,3-dimethylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(2,3-dimethylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(2,3-dimethylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC1CCS(=O)(=O)C1)N1CCN(c2cccc(C)c2C)CC1.I.
What is the InChIKey of 4-(2,3-dimethylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is SMIVKUSNERHVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2S.HI/c1-15-5-4-6-18(16(15)2)22-8-10-23(11-9-22)19(20-3)21-13-17-7-12-26(24,25)14-17;/h4-6,17H,7-14H2,1-3H3,(H,20,21);1H.
What are the key properties of 4-(2,3-dimethylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
4-(2,3-dimethylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 506.45 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111238576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).