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

C25H26N2O3S — CID 3100434

IUPACO-[4-[(4-methoxyphenyl)carbamoyl]phenyl] N-benzyl-N-propylcarbamothioate
SMILESCCCN(Cc1ccccc1)C(=S)Oc1ccc(C(=O)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C25H26N2O3S/c1-3-17-27(18-19-7-5-4-6-8-19)25(31)30-23-13-9-20(10-14-23)24(28)26-21-11-15-22(29-2)16-12-21/h4-16H,3,17-18H2,1-2H3,(H,26,28)
InChIKeyXNEUGGPNCBOSRB-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.52
Rot. Bonds8

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

O-[4-[(4-methoxyphenyl)carbamoyl]phenyl] N-benzyl-N-propylcarbamothioate (PubChem CID 3100434) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is O-[4-[(4-methoxyphenyl)carbamoyl]phenyl] N-benzyl-N-propylcarbamothioate.

Molecular Properties

Compound NameO-[4-[(4-methoxyphenyl)carbamoyl]phenyl] N-benzyl-N-propylcarbamothioate
PubChem CID3100434
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC NameO-[4-[(4-methoxyphenyl)carbamoyl]phenyl] N-benzyl-N-propylcarbamothioate
SMILESCCCN(Cc1ccccc1)C(=S)Oc1ccc(C(=O)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C25H26N2O3S/c1-3-17-27(18-19-7-5-4-6-8-19)25(31)30-23-13-9-20(10-14-23)24(28)26-21-11-15-22(29-2)16-12-21/h4-16H,3,17-18H2,1-2H3,(H,26,28)
InChIKeyXNEUGGPNCBOSRB-UHFFFAOYSA-N
XLogP5.52
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

O-[4-[(4-iodophenyl)carbamoyl]phenyl] N-benzyl-N-propylcarbamothioate
CID 4218816
O-[3-[(4-methoxyphenyl)carbamoyl]phenyl] N,N-dipropylcarbamothioate
CID 4999482
N-[4-[benzyl(ethyl)amino]phenyl]-4-methoxybenzamide
CID 112982849
4-[[4-(2-phenoxyethoxy)benzoyl]amino]-N,N-dipropylbenzamide
CID 17196210
N-(dipropylcarbamothioyl)-4-methoxybenzamide
CID 2223274
4-methoxy-N-[4-(2-phenylethylamino)phenyl]benzamide
CID 112983237
N-[4-[[(4-methoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 1246678
3-[(4-methoxybenzoyl)amino]-N,N-dipropylbenzamide
CID 26162261
benzyl-ethyl-[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]azanium
CID 8541556
3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-propylthiourea
CID 9217139
2-deuterio-4-methoxy-N-phenylbenzamide
CID 141045741
4-[(4-ethoxybenzoyl)amino]-N,N-dipropylbenzamide
CID 17196180

Frequently Asked Questions

What is the IUPAC name of O-[4-[(4-methoxyphenyl)carbamoyl]phenyl] N-benzyl-N-propylcarbamothioate?
The IUPAC name of O-[4-[(4-methoxyphenyl)carbamoyl]phenyl] N-benzyl-N-propylcarbamothioate (CID 3100434) is O-[4-[(4-methoxyphenyl)carbamoyl]phenyl] N-benzyl-N-propylcarbamothioate.
What is the SMILES notation for O-[4-[(4-methoxyphenyl)carbamoyl]phenyl] N-benzyl-N-propylcarbamothioate?
The canonical SMILES for O-[4-[(4-methoxyphenyl)carbamoyl]phenyl] N-benzyl-N-propylcarbamothioate is CCCN(Cc1ccccc1)C(=S)Oc1ccc(C(=O)Nc2ccc(OC)cc2)cc1.
What is the InChIKey of O-[4-[(4-methoxyphenyl)carbamoyl]phenyl] N-benzyl-N-propylcarbamothioate?
The InChIKey is XNEUGGPNCBOSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-3-17-27(18-19-7-5-4-6-8-19)25(31)30-23-13-9-20(10-14-23)24(28)26-21-11-15-22(29-2)16-12-21/h4-16H,3,17-18H2,1-2H3,(H,26,28).
What are the key properties of O-[4-[(4-methoxyphenyl)carbamoyl]phenyl] N-benzyl-N-propylcarbamothioate?
O-[4-[(4-methoxyphenyl)carbamoyl]phenyl] N-benzyl-N-propylcarbamothioate has a molecular weight of 434.56 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-[(4-methoxyphenyl)carbamoyl]phenyl] N-benzyl-N-propylcarbamothioate is sourced from PubChem (CID 3100434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).