4-[(4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide

C18H21N3O2S — CID 8684720

IUPAC4-[(4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
SMILESCOc1ccc(CNC(=S)Nc2ccc(C(=O)N(C)C)cc2)cc1
InChIInChI=1S/C18H21N3O2S/c1-21(2)17(22)14-6-8-15(9-7-14)20-18(24)19-12-13-4-10-16(23-3)11-5-13/h4-11H,12H2,1-3H3,(H2,19,20,24)
InChIKeyNZLZEWQOKUKFRW-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.88
Rot. Bonds5

About 4-[(4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide

4-[(4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide (PubChem CID 8684720) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
PubChem CID8684720
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name4-[(4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
SMILESCOc1ccc(CNC(=S)Nc2ccc(C(=O)N(C)C)cc2)cc1
InChIInChI=1S/C18H21N3O2S/c1-21(2)17(22)14-6-8-15(9-7-14)20-18(24)19-12-13-4-10-16(23-3)11-5-13/h4-11H,12H2,1-3H3,(H2,19,20,24)
InChIKeyNZLZEWQOKUKFRW-UHFFFAOYSA-N
XLogP2.88
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-chlorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 100589417
4-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 100748271
4-[(3-methoxy-4-propan-2-yloxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 100668764
1-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 972265
1-[(4-methoxyphenyl)methyl]-3-[4-(4-methylphenoxy)phenyl]thiourea
CID 18290006
N,N-dimethyl-4-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzamide
CID 100624395
1-(4-methoxyphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077091
1-[4-(4-ethoxyphenoxy)phenyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 18274591
4-[(3-fluorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 100763801
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)thiourea
CID 3659335
1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea
CID 8618425
methyl 4-[[(4-methoxyphenyl)carbamoylamino]methyl]benzoate
CID 34667949

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[(4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide (CID 8684720) is 4-[(4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide is COc1ccc(CNC(=S)Nc2ccc(C(=O)N(C)C)cc2)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide?
The InChIKey is NZLZEWQOKUKFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-21(2)17(22)14-6-8-15(9-7-14)20-18(24)19-12-13-4-10-16(23-3)11-5-13/h4-11H,12H2,1-3H3,(H2,19,20,24).
What are the key properties of 4-[(4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide?
4-[(4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide has a molecular weight of 343.45 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 8684720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).