N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-3-propoxybenzamide

C19H21IN2O2S — CID 23096364

IUPACN-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)Nc2cc(C)c(I)cc2C)c1
InChIInChI=1S/C19H21IN2O2S/c1-4-8-24-15-7-5-6-14(11-15)18(23)22-19(25)21-17-10-12(2)16(20)9-13(17)3/h5-7,9-11H,4,8H2,1-3H3,(H2,21,22,23,25)
InChIKeySFZNGVLJZBFWHS-UHFFFAOYSA-N
MW468.36 g/mol
LogP4.82
Rot. Bonds5

About N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-3-propoxybenzamide

N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-3-propoxybenzamide (PubChem CID 23096364) has the molecular formula C19H21IN2O2S and a molecular weight of 468.36 g/mol. Its IUPAC name is N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-3-propoxybenzamide.

Molecular Properties

Compound NameN-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-3-propoxybenzamide
PubChem CID23096364
Molecular FormulaC19H21IN2O2S
Molecular Weight468.36 g/mol
Exact Mass468.04
IUPAC NameN-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)Nc2cc(C)c(I)cc2C)c1
InChIInChI=1S/C19H21IN2O2S/c1-4-8-24-15-7-5-6-14(11-15)18(23)22-19(25)21-17-10-12(2)16(20)9-13(17)3/h5-7,9-11H,4,8H2,1-3H3,(H2,21,22,23,25)
InChIKeySFZNGVLJZBFWHS-UHFFFAOYSA-N
XLogP4.82
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 54.82
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-[(2-chloro-4-iodophenyl)carbamothioyl]-3-propoxybenzamide
CID 2283172
N-[(2-methoxyphenyl)carbamothioyl]-3-propoxybenzamide
CID 2901874
N-[(2-bromophenyl)carbamothioyl]-3-propoxybenzamide
CID 4960310
4-ethoxy-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide
CID 22782999
3-butoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 4957024
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3-propoxybenzamide
CID 22775772
N-[[4-(propanoylamino)phenyl]carbamothioyl]-3-propoxybenzamide
CID 2184986
4-[(3-propoxybenzoyl)carbamothioylamino]benzoate
CID 2297528
N-phenyl-3-[(3-propoxybenzoyl)carbamothioylamino]benzamide
CID 54781287
N-(benzamidocarbamothioyl)-3-propoxybenzamide
CID 4960455
N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 23096587
N-(1-hydroxybutan-2-ylcarbamothioyl)-3-propoxybenzamide
CID 17162178

Frequently Asked Questions

What is the IUPAC name of N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-3-propoxybenzamide?
The IUPAC name of N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-3-propoxybenzamide (CID 23096364) is N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-3-propoxybenzamide.
What is the SMILES notation for N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-3-propoxybenzamide?
The canonical SMILES for N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-3-propoxybenzamide is CCCOc1cccc(C(=O)NC(=S)Nc2cc(C)c(I)cc2C)c1.
What is the InChIKey of N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-3-propoxybenzamide?
The InChIKey is SFZNGVLJZBFWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21IN2O2S/c1-4-8-24-15-7-5-6-14(11-15)18(23)22-19(25)21-17-10-12(2)16(20)9-13(17)3/h5-7,9-11H,4,8H2,1-3H3,(H2,21,22,23,25).
What are the key properties of N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-3-propoxybenzamide?
N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-3-propoxybenzamide has a molecular weight of 468.36 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-3-propoxybenzamide is sourced from PubChem (CID 23096364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).