2-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide

C20H22IN3OS — CID 17116463

IUPAC2-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCC1CCCCN1c1ccc(NC(=S)NC(=O)c2ccccc2I)cc1
InChIInChI=1S/C20H22IN3OS/c1-14-6-4-5-13-24(14)16-11-9-15(10-12-16)22-20(26)23-19(25)17-7-2-3-8-18(17)21/h2-3,7-12,14H,4-6,13H2,1H3,(H2,22,23,25,26)
InChIKeyLSSSJPKIWBWNBP-UHFFFAOYSA-N
MW479.39 g/mol
LogP4.80
Rot. Bonds3

About 2-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide

2-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide (PubChem CID 17116463) has the molecular formula C20H22IN3OS and a molecular weight of 479.39 g/mol. Its IUPAC name is 2-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
PubChem CID17116463
Molecular FormulaC20H22IN3OS
Molecular Weight479.39 g/mol
Exact Mass479.05
IUPAC Name2-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCC1CCCCN1c1ccc(NC(=S)NC(=O)c2ccccc2I)cc1
InChIInChI=1S/C20H22IN3OS/c1-14-6-4-5-13-24(14)16-11-9-15(10-12-16)22-20(26)23-19(25)17-7-2-3-8-18(17)21/h2-3,7-12,14H,4-6,13H2,1H3,(H2,22,23,25,26)
InChIKeyLSSSJPKIWBWNBP-UHFFFAOYSA-N
XLogP4.80
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.39
LogP ≤ 54.80
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

4-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 17116461
5-bromo-N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 40862470
2,2-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]propanamide
CID 26012819
N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]butanamide
CID 40922060
N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 26019281
3,4,5-triethoxy-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]benzamide
CID 26020558
N-[3-amino-4-[(2R)-2-methylpiperidin-1-yl]phenyl]-2-iodobenzamide
CID 100803316
N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17110266
N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]naphthalene-2-carboxamide
CID 40922093
2-chloro-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]pyridine-3-carboxamide
CID 40922123
N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 40836847
2-methyl-N-[4-(2-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide
CID 17102844

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide (CID 17116463) is 2-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide is CC1CCCCN1c1ccc(NC(=S)NC(=O)c2ccccc2I)cc1.
What is the InChIKey of 2-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is LSSSJPKIWBWNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22IN3OS/c1-14-6-4-5-13-24(14)16-11-9-15(10-12-16)22-20(26)23-19(25)17-7-2-3-8-18(17)21/h2-3,7-12,14H,4-6,13H2,1H3,(H2,22,23,25,26).
What are the key properties of 2-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide?
2-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 479.39 g/mol, XLogP of 4.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17116463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).