O-[4-[(4-iodophenyl)carbamoyl]phenyl] N-benzyl-N-propylcarbamothioate

C24H23IN2O2S — CID 4218816

IUPACO-[4-[(4-iodophenyl)carbamoyl]phenyl] N-benzyl-N-propylcarbamothioate
SMILESCCCN(Cc1ccccc1)C(=S)Oc1ccc(C(=O)Nc2ccc(I)cc2)cc1
InChIInChI=1S/C24H23IN2O2S/c1-2-16-27(17-18-6-4-3-5-7-18)24(30)29-22-14-8-19(9-15-22)23(28)26-21-12-10-20(25)11-13-21/h3-15H,2,16-17H2,1H3,(H,26,28)
InChIKeyOWCRFCMGJWTGAK-UHFFFAOYSA-N
MW530.43 g/mol
LogP6.12
Rot. Bonds7

About O-[4-[(4-iodophenyl)carbamoyl]phenyl] N-benzyl-N-propylcarbamothioate

O-[4-[(4-iodophenyl)carbamoyl]phenyl] N-benzyl-N-propylcarbamothioate (PubChem CID 4218816) has the molecular formula C24H23IN2O2S and a molecular weight of 530.43 g/mol. Its IUPAC name is O-[4-[(4-iodophenyl)carbamoyl]phenyl] N-benzyl-N-propylcarbamothioate.

Molecular Properties

Compound NameO-[4-[(4-iodophenyl)carbamoyl]phenyl] N-benzyl-N-propylcarbamothioate
PubChem CID4218816
Molecular FormulaC24H23IN2O2S
Molecular Weight530.43 g/mol
Exact Mass530.05
IUPAC NameO-[4-[(4-iodophenyl)carbamoyl]phenyl] N-benzyl-N-propylcarbamothioate
SMILESCCCN(Cc1ccccc1)C(=S)Oc1ccc(C(=O)Nc2ccc(I)cc2)cc1
InChIInChI=1S/C24H23IN2O2S/c1-2-16-27(17-18-6-4-3-5-7-18)24(30)29-22-14-8-19(9-15-22)23(28)26-21-12-10-20(25)11-13-21/h3-15H,2,16-17H2,1H3,(H,26,28)
InChIKeyOWCRFCMGJWTGAK-UHFFFAOYSA-N
XLogP6.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.43
LogP ≤ 56.12
H-Bond Donors ≤ 51
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

O-[4-[(4-methoxyphenyl)carbamoyl]phenyl] N-benzyl-N-propylcarbamothioate
CID 3100434
4-[[4-(2-phenoxyethoxy)benzoyl]amino]-N,N-dipropylbenzamide
CID 17196210
O-[3-[(4-methoxyphenyl)carbamoyl]phenyl] N,N-dipropylcarbamothioate
CID 4999482
O-[4-[(4-iodophenyl)carbamoyl]phenyl] N-(4-ethoxyphenyl)carbamothioate
CID 3294264
N-[4-[(dimethylamino)methyl]phenyl]-4-iodobenzamide
CID 31416592
4-[(4-ethoxybenzoyl)amino]-N,N-dipropylbenzamide
CID 17196180
4-benzamido-N-[(4-cyanophenyl)methyl]-N-propylbenzamide
CID 55593914
2-[benzyl-[[4-[(4-hexoxybenzoyl)amino]phenyl]methyl]amino]-2-oxoacetic acid
CID 10239010
4-butoxy-N-[4-(3-phenylpropoxy)phenyl]benzamide
CID 17130195
N-[4-[benzyl(ethyl)amino]phenyl]-4-methoxybenzamide
CID 112982849
1-benzyl-3-phenyl-1-propylurea
CID 78786424
N-(4-iodophenyl)-4-pentoxybenzamide
CID 4935000

Frequently Asked Questions

What is the IUPAC name of O-[4-[(4-iodophenyl)carbamoyl]phenyl] N-benzyl-N-propylcarbamothioate?
The IUPAC name of O-[4-[(4-iodophenyl)carbamoyl]phenyl] N-benzyl-N-propylcarbamothioate (CID 4218816) is O-[4-[(4-iodophenyl)carbamoyl]phenyl] N-benzyl-N-propylcarbamothioate.
What is the SMILES notation for O-[4-[(4-iodophenyl)carbamoyl]phenyl] N-benzyl-N-propylcarbamothioate?
The canonical SMILES for O-[4-[(4-iodophenyl)carbamoyl]phenyl] N-benzyl-N-propylcarbamothioate is CCCN(Cc1ccccc1)C(=S)Oc1ccc(C(=O)Nc2ccc(I)cc2)cc1.
What is the InChIKey of O-[4-[(4-iodophenyl)carbamoyl]phenyl] N-benzyl-N-propylcarbamothioate?
The InChIKey is OWCRFCMGJWTGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23IN2O2S/c1-2-16-27(17-18-6-4-3-5-7-18)24(30)29-22-14-8-19(9-15-22)23(28)26-21-12-10-20(25)11-13-21/h3-15H,2,16-17H2,1H3,(H,26,28).
What are the key properties of O-[4-[(4-iodophenyl)carbamoyl]phenyl] N-benzyl-N-propylcarbamothioate?
O-[4-[(4-iodophenyl)carbamoyl]phenyl] N-benzyl-N-propylcarbamothioate has a molecular weight of 530.43 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-[(4-iodophenyl)carbamoyl]phenyl] N-benzyl-N-propylcarbamothioate is sourced from PubChem (CID 4218816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).