N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]-3-iodobenzamide

C19H22IN3OS — CID 23096267

IUPACN-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]-3-iodobenzamide
SMILESCCN(CC)c1ccc(NC(=S)NC(=O)c2cccc(I)c2)c(C)c1
InChIInChI=1S/C19H22IN3OS/c1-4-23(5-2)16-9-10-17(13(3)11-16)21-19(25)22-18(24)14-7-6-8-15(20)12-14/h6-12H,4-5H2,1-3H3,(H2,21,22,24,25)
InChIKeyOHSPEDSGZIHLMK-UHFFFAOYSA-N
MW467.38 g/mol
LogP4.57
Rot. Bonds5

About N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]-3-iodobenzamide

N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]-3-iodobenzamide (PubChem CID 23096267) has the molecular formula C19H22IN3OS and a molecular weight of 467.38 g/mol. Its IUPAC name is N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]-3-iodobenzamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]-3-iodobenzamide
PubChem CID23096267
Molecular FormulaC19H22IN3OS
Molecular Weight467.38 g/mol
Exact Mass467.05
IUPAC NameN-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]-3-iodobenzamide
SMILESCCN(CC)c1ccc(NC(=S)NC(=O)c2cccc(I)c2)c(C)c1
InChIInChI=1S/C19H22IN3OS/c1-4-23(5-2)16-9-10-17(13(3)11-16)21-19(25)22-18(24)14-7-6-8-15(20)12-14/h6-12H,4-5H2,1-3H3,(H2,21,22,24,25)
InChIKeyOHSPEDSGZIHLMK-UHFFFAOYSA-N
XLogP4.57
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.38
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]benzamide
CID 22777334
N-[4-(diethylamino)phenyl]-3-iodobenzamide
CID 2665797
N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-3-iodobenzamide
CID 17314245
N-[[4-(diethylamino)phenyl]carbamothioyl]-3-fluorobenzamide
CID 881518
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 23095228
5-(3-chlorophenyl)-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
CID 17104871
3-bromo-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 21168828
N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]-3-fluorobenzamide
CID 113001652
3-butoxy-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17316841
methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 113098982
methyl 2-[[4-(diethylamino)-2-methylphenyl]carbamoyl]benzoate
CID 108785560
methyl 3-[[2-[4-(diethylamino)-2-methylanilino]-2-oxoacetyl]amino]benzoate
CID 108987541

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]-3-iodobenzamide?
The IUPAC name of N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]-3-iodobenzamide (CID 23096267) is N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]-3-iodobenzamide.
What is the SMILES notation for N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]-3-iodobenzamide?
The canonical SMILES for N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]-3-iodobenzamide is CCN(CC)c1ccc(NC(=S)NC(=O)c2cccc(I)c2)c(C)c1.
What is the InChIKey of N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]-3-iodobenzamide?
The InChIKey is OHSPEDSGZIHLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22IN3OS/c1-4-23(5-2)16-9-10-17(13(3)11-16)21-19(25)22-18(24)14-7-6-8-15(20)12-14/h6-12H,4-5H2,1-3H3,(H2,21,22,24,25).
What are the key properties of N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]-3-iodobenzamide?
N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]-3-iodobenzamide has a molecular weight of 467.38 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]-3-iodobenzamide is sourced from PubChem (CID 23096267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).