N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-iodobenzamide

C14H18IN3OS — CID 63627321

IUPACN-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-iodobenzamide
SMILESNC(=S)CN1CCC(NC(=O)c2ccc(I)cc2)CC1
InChIInChI=1S/C14H18IN3OS/c15-11-3-1-10(2-4-11)14(19)17-12-5-7-18(8-6-12)9-13(16)20/h1-4,12H,5-9H2,(H2,16,20)(H,17,19)
InChIKeyPUXBHBCPFPKHPM-UHFFFAOYSA-N
MW403.29 g/mol
LogP1.77
Rot. Bonds4

About N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-iodobenzamide

N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-iodobenzamide (PubChem CID 63627321) has the molecular formula C14H18IN3OS and a molecular weight of 403.29 g/mol. Its IUPAC name is N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-iodobenzamide.

Molecular Properties

Compound NameN-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-iodobenzamide
PubChem CID63627321
Molecular FormulaC14H18IN3OS
Molecular Weight403.29 g/mol
Exact Mass403.02
IUPAC NameN-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-iodobenzamide
SMILESNC(=S)CN1CCC(NC(=O)c2ccc(I)cc2)CC1
InChIInChI=1S/C14H18IN3OS/c15-11-3-1-10(2-4-11)14(19)17-12-5-7-18(8-6-12)9-13(16)20/h1-4,12H,5-9H2,(H2,16,20)(H,17,19)
InChIKeyPUXBHBCPFPKHPM-UHFFFAOYSA-N
XLogP1.77
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-5-iodothiophene-3-carboxamide
CID 79693120
N-[1-(cyanomethyl)piperidin-4-yl]-4-iodobenzamide
CID 63627664
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]pyridazine-4-carboxamide
CID 104670473
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-4-chlorobenzamide
CID 18133860
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-4-cyanobenzamide
CID 24674040
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]pyridine-3-carboxamide
CID 55247301
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-3-bromobenzamide
CID 63626811
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-4-(cyclopropanecarbonylamino)benzamide
CID 134047720
N-(1-cyclopropylpiperidin-4-yl)-4-iodobenzamide
CID 60730497
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-4-cyclohexylbenzamide
CID 46687376
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,3-difluorobenzamide
CID 63627169
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,5-dimethylbenzamide
CID 63626996

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-iodobenzamide?
The IUPAC name of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-iodobenzamide (CID 63627321) is N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-iodobenzamide.
What is the SMILES notation for N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-iodobenzamide?
The canonical SMILES for N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-iodobenzamide is NC(=S)CN1CCC(NC(=O)c2ccc(I)cc2)CC1.
What is the InChIKey of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-iodobenzamide?
The InChIKey is PUXBHBCPFPKHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18IN3OS/c15-11-3-1-10(2-4-11)14(19)17-12-5-7-18(8-6-12)9-13(16)20/h1-4,12H,5-9H2,(H2,16,20)(H,17,19).
What are the key properties of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-iodobenzamide?
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-iodobenzamide has a molecular weight of 403.29 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-iodobenzamide is sourced from PubChem (CID 63627321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).