N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-methoxybenzamide

C23H22ClN3O4S — CID 15954708

IUPACN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(NC(=S)Nc3cc(Cl)c(OC)cc3OC)cc2)c1
InChIInChI=1S/C23H22ClN3O4S/c1-29-17-6-4-5-14(11-17)22(28)25-15-7-9-16(10-8-15)26-23(32)27-19-12-18(24)20(30-2)13-21(19)31-3/h4-13H,1-3H3,(H,25,28)(H2,26,27,32)
InChIKeyIBGCSGJHYCRMKX-UHFFFAOYSA-N
MW471.97 g/mol
LogP5.43
Rot. Bonds7

About N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-methoxybenzamide

N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-methoxybenzamide (PubChem CID 15954708) has the molecular formula C23H22ClN3O4S and a molecular weight of 471.97 g/mol. Its IUPAC name is N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-methoxybenzamide
PubChem CID15954708
Molecular FormulaC23H22ClN3O4S
Molecular Weight471.97 g/mol
Exact Mass471.10
IUPAC NameN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(NC(=S)Nc3cc(Cl)c(OC)cc3OC)cc2)c1
InChIInChI=1S/C23H22ClN3O4S/c1-29-17-6-4-5-14(11-17)22(28)25-15-7-9-16(10-8-15)26-23(32)27-19-12-18(24)20(30-2)13-21(19)31-3/h4-13H,1-3H3,(H,25,28)(H2,26,27,32)
InChIKeyIBGCSGJHYCRMKX-UHFFFAOYSA-N
XLogP5.43
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.97
LogP ≤ 55.43
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-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-[2-(dimethylamino)ethoxy]benzamide
CID 15954795
1-(3-acetylphenyl)-3-(5-chloro-2,4-dimethoxyphenyl)thiourea
CID 2206703
1-(5-chloro-2,4-dimethoxyphenyl)-3-(4-chlorophenyl)thiourea
CID 19676032
N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide
CID 3006462
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-methylfuran-2-carboxamide
CID 57073332
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2,5-difluorobenzamide
CID 15954730
N-(5-chloro-2,4-dimethoxyphenyl)benzamide
CID 835257
N-(5-chloro-2,4-dimethoxyphenyl)-3-(cyclopropanecarbonylamino)benzamide
CID 36542869
N-(4-aminophenyl)-3-methoxybenzamide
CID 8566724
N-[(4-aminophenyl)carbamothioyl]-3-methoxybenzamide
CID 87563448
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-3-fluorobenzamide
CID 57012982
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-cyanophenyl]-2-fluorobenzamide
CID 15955435

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-methoxybenzamide?
The IUPAC name of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-methoxybenzamide (CID 15954708) is N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-methoxybenzamide?
The canonical SMILES for N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2ccc(NC(=S)Nc3cc(Cl)c(OC)cc3OC)cc2)c1.
What is the InChIKey of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-methoxybenzamide?
The InChIKey is IBGCSGJHYCRMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4S/c1-29-17-6-4-5-14(11-17)22(28)25-15-7-9-16(10-8-15)26-23(32)27-19-12-18(24)20(30-2)13-21(19)31-3/h4-13H,1-3H3,(H,25,28)(H2,26,27,32).
What are the key properties of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-methoxybenzamide?
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-methoxybenzamide has a molecular weight of 471.97 g/mol, XLogP of 5.43, 7 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]phenyl]-3-methoxybenzamide is sourced from PubChem (CID 15954708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).