N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-methoxy-5-methylphenyl]acetamide

C19H22ClN3O4S — CID 15954879

IUPACN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-methoxy-5-methylphenyl]acetamide
SMILESCOc1cc(OC)c(NC(=S)Nc2cc(OC)c(NC(C)=O)cc2C)cc1Cl
InChIInChI=1S/C19H22ClN3O4S/c1-10-6-14(21-11(2)24)17(26-4)8-13(10)22-19(28)23-15-7-12(20)16(25-3)9-18(15)27-5/h6-9H,1-5H3,(H,21,24)(H2,22,23,28)
InChIKeyZSOGDHCRZKRAAB-UHFFFAOYSA-N
MW423.92 g/mol
LogP4.44
Rot. Bonds6

About N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-methoxy-5-methylphenyl]acetamide

N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-methoxy-5-methylphenyl]acetamide (PubChem CID 15954879) has the molecular formula C19H22ClN3O4S and a molecular weight of 423.92 g/mol. Its IUPAC name is N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-methoxy-5-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-methoxy-5-methylphenyl]acetamide
PubChem CID15954879
Molecular FormulaC19H22ClN3O4S
Molecular Weight423.92 g/mol
Exact Mass423.10
IUPAC NameN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-methoxy-5-methylphenyl]acetamide
SMILESCOc1cc(OC)c(NC(=S)Nc2cc(OC)c(NC(C)=O)cc2C)cc1Cl
InChIInChI=1S/C19H22ClN3O4S/c1-10-6-14(21-11(2)24)17(26-4)8-13(10)22-19(28)23-15-7-12(20)16(25-3)9-18(15)27-5/h6-9H,1-5H3,(H,21,24)(H2,22,23,28)
InChIKeyZSOGDHCRZKRAAB-UHFFFAOYSA-N
XLogP4.44
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide
CID 3006462
N-[2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 3846042
1-(3-acetylphenyl)-3-(5-chloro-2,4-dimethoxyphenyl)thiourea
CID 2206703
N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-pyridinyl]acetamide
CID 15954890
N-(4-chloro-2,5-dimethoxyphenyl)-N'-(4-chloro-2-methoxy-5-methylphenyl)oxamide
CID 108532266
N-(2,4,5-trimethoxyphenyl)acetamide
CID 54074808
1-(5-chloro-2,4-dimethoxyphenyl)-3-(4-chlorophenyl)thiourea
CID 19676032
methyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate
CID 17173078
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-methylfuran-2-carboxamide
CID 57073332
1-(4-chloro-2,5-dimethoxyphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 17300163
1-(5-chloro-2,4-dimethoxyphenyl)-3-cyclopropylthiourea
CID 7944268
1-(5-chloro-4-methoxy-2-methylphenyl)-3-methylurea
CID 115168887

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-methoxy-5-methylphenyl]acetamide?
The IUPAC name of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-methoxy-5-methylphenyl]acetamide (CID 15954879) is N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-methoxy-5-methylphenyl]acetamide.
What is the SMILES notation for N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-methoxy-5-methylphenyl]acetamide?
The canonical SMILES for N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-methoxy-5-methylphenyl]acetamide is COc1cc(OC)c(NC(=S)Nc2cc(OC)c(NC(C)=O)cc2C)cc1Cl.
What is the InChIKey of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-methoxy-5-methylphenyl]acetamide?
The InChIKey is ZSOGDHCRZKRAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4S/c1-10-6-14(21-11(2)24)17(26-4)8-13(10)22-19(28)23-15-7-12(20)16(25-3)9-18(15)27-5/h6-9H,1-5H3,(H,21,24)(H2,22,23,28).
What are the key properties of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-methoxy-5-methylphenyl]acetamide?
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-methoxy-5-methylphenyl]acetamide has a molecular weight of 423.92 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-methoxy-5-methylphenyl]acetamide is sourced from PubChem (CID 15954879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).