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

C20H22IN3OS — CID 17116461

IUPAC4-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCC1CCCCN1c1ccc(NC(=S)NC(=O)c2ccc(I)cc2)cc1
InChIInChI=1S/C20H22IN3OS/c1-14-4-2-3-13-24(14)18-11-9-17(10-12-18)22-20(26)23-19(25)15-5-7-16(21)8-6-15/h5-12,14H,2-4,13H2,1H3,(H2,22,23,25,26)
InChIKeyCCDOHRAYIYEGHC-UHFFFAOYSA-N
MW479.39 g/mol
LogP4.80
Rot. Bonds3

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

4-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide (PubChem CID 17116461) has the molecular formula C20H22IN3OS and a molecular weight of 479.39 g/mol. Its IUPAC name is 4-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
PubChem CID17116461
Molecular FormulaC20H22IN3OS
Molecular Weight479.39 g/mol
Exact Mass479.05
IUPAC Name4-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCC1CCCCN1c1ccc(NC(=S)NC(=O)c2ccc(I)cc2)cc1
InChIInChI=1S/C20H22IN3OS/c1-14-4-2-3-13-24(14)18-11-9-17(10-12-18)22-20(26)23-19(25)15-5-7-16(21)8-6-15/h5-12,14H,2-4,13H2,1H3,(H2,22,23,25,26)
InChIKeyCCDOHRAYIYEGHC-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 17116463
3,4,5-triethoxy-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]benzamide
CID 26020558
N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 26019281
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-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 40862482
4-iodo-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 17116403
5-bromo-N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 40862470
N-[4-[(2R)-2-methylpiperidin-1-yl]phenyl]-4-propan-2-ylbenzamide
CID 26018303
3,4-dimethyl-N-[4-(2-methylpiperidin-1-yl)phenyl]benzamide
CID 17102832
N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]naphthalene-2-carboxamide
CID 40922093
4-methyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 21205662

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide (CID 17116461) is 4-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide is CC1CCCCN1c1ccc(NC(=S)NC(=O)c2ccc(I)cc2)cc1.
What is the InChIKey of 4-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is CCDOHRAYIYEGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22IN3OS/c1-14-4-2-3-13-24(14)18-11-9-17(10-12-18)22-20(26)23-19(25)15-5-7-16(21)8-6-15/h5-12,14H,2-4,13H2,1H3,(H2,22,23,25,26).
What are the key properties of 4-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide?
4-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 4-iodo-N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17116461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).