N-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-iodo-4-methoxybenzamide

C16H21IN2O3S — CID 2967910

IUPACN-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-iodo-4-methoxybenzamide
SMILESCCN(CC1CCCO1)C(=S)NC(=O)c1ccc(OC)c(I)c1
InChIInChI=1S/C16H21IN2O3S/c1-3-19(10-12-5-4-8-22-12)16(23)18-15(20)11-6-7-14(21-2)13(17)9-11/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,18,20,23)
InChIKeyPQLDAXFLQTWNQN-UHFFFAOYSA-N
MW448.33 g/mol
LogP2.82
Rot. Bonds5

About N-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-iodo-4-methoxybenzamide

N-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-iodo-4-methoxybenzamide (PubChem CID 2967910) has the molecular formula C16H21IN2O3S and a molecular weight of 448.33 g/mol. Its IUPAC name is N-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-iodo-4-methoxybenzamide.

Molecular Properties

Compound NameN-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-iodo-4-methoxybenzamide
PubChem CID2967910
Molecular FormulaC16H21IN2O3S
Molecular Weight448.33 g/mol
Exact Mass448.03
IUPAC NameN-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-iodo-4-methoxybenzamide
SMILESCCN(CC1CCCO1)C(=S)NC(=O)c1ccc(OC)c(I)c1
InChIInChI=1S/C16H21IN2O3S/c1-3-19(10-12-5-4-8-22-12)16(23)18-15(20)11-6-7-14(21-2)13(17)9-11/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,18,20,23)
InChIKeyPQLDAXFLQTWNQN-UHFFFAOYSA-N
XLogP2.82
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-iodo-4-methoxybenzamide 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

N-ethyl-3-hydroxy-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 79600203
3-iodo-4-methoxy-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 17205639
N-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4924822
3-cyclopropyl-1-ethyl-1-(oxolan-2-ylmethyl)thiourea
CID 115594267
5-[[ethyl-[[(2S)-oxan-2-yl]methyl]carbamoyl]amino]-2-methoxy-N-methylbenzamide
CID 126450011
1-ethyl-1-(oxolan-2-ylmethyl)-3-phenylthiourea
CID 3350664
3-bromo-N-(cyclopropylmethyl)-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 3347701
3-[(3,4-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209792
N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-3-iodo-4-methoxybenzamide
CID 4929534
N-[cyclobutylmethyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]-3-nitrobenzamide
CID 1256159
3-chloro-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7426624
N-ethyl-4-(5-fluoro-2-methoxyphenyl)-N-(oxan-2-ylmethyl)benzamide
CID 118771065

Frequently Asked Questions

What is the IUPAC name of N-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-iodo-4-methoxybenzamide?
The IUPAC name of N-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-iodo-4-methoxybenzamide (CID 2967910) is N-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-iodo-4-methoxybenzamide.
What is the SMILES notation for N-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-iodo-4-methoxybenzamide?
The canonical SMILES for N-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-iodo-4-methoxybenzamide is CCN(CC1CCCO1)C(=S)NC(=O)c1ccc(OC)c(I)c1.
What is the InChIKey of N-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-iodo-4-methoxybenzamide?
The InChIKey is PQLDAXFLQTWNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21IN2O3S/c1-3-19(10-12-5-4-8-22-12)16(23)18-15(20)11-6-7-14(21-2)13(17)9-11/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,18,20,23).
What are the key properties of N-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-iodo-4-methoxybenzamide?
N-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-iodo-4-methoxybenzamide has a molecular weight of 448.33 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-iodo-4-methoxybenzamide is sourced from PubChem (CID 2967910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).