N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide

C18H19ClN2O3S — CID 17045900

IUPACN-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCOc1ccc(NC(=S)NC(=O)c2ccccc2OC(C)C)cc1Cl
InChIInChI=1S/C18H19ClN2O3S/c1-11(2)24-15-7-5-4-6-13(15)17(22)21-18(25)20-12-8-9-16(23-3)14(19)10-12/h4-11H,1-3H3,(H2,20,21,22,25)
InChIKeyOBGMEPIXHVQSBR-UHFFFAOYSA-N
MW378.88 g/mol
LogP4.26
Rot. Bonds5

About N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide

N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide (PubChem CID 17045900) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
PubChem CID17045900
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC NameN-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCOc1ccc(NC(=S)NC(=O)c2ccccc2OC(C)C)cc1Cl
InChIInChI=1S/C18H19ClN2O3S/c1-11(2)24-15-7-5-4-6-13(15)17(22)21-18(25)20-12-8-9-16(23-3)14(19)10-12/h4-11H,1-3H3,(H2,20,21,22,25)
InChIKeyOBGMEPIXHVQSBR-UHFFFAOYSA-N
XLogP4.26
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045856
N-[(3-methylphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045738
N-(3-chloro-4-methylphenyl)-2-propan-2-yloxybenzamide
CID 17045551
N-(3-chloro-4-methoxyphenyl)-2-(2-methylpropoxy)benzamide
CID 4945530
N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045953
N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17079945
N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 26165046
[2-[(3,4-dichlorophenyl)carbamothioylcarbamoyl]phenyl] acetate
CID 71388848
N-(3-chloro-4-methoxyphenyl)-2-(2-methoxyethoxy)benzamide
CID 17355423
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1009742
N-[(4-phenylmethoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045921
N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17223224

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide (CID 17045900) is N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide is COc1ccc(NC(=S)NC(=O)c2ccccc2OC(C)C)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide?
The InChIKey is OBGMEPIXHVQSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c1-11(2)24-15-7-5-4-6-13(15)17(22)21-18(25)20-12-8-9-16(23-3)14(19)10-12/h4-11H,1-3H3,(H2,20,21,22,25).
What are the key properties of N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide?
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide has a molecular weight of 378.88 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 17045900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).