N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-[2-(dimethylamino)ethoxy]benzamide

C26H29ClN4O4S — CID 15954795

IUPACN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-[2-(dimethylamino)ethoxy]benzamide
SMILESCOc1cc(OC)c(NC(=S)Nc2ccc(NC(=O)c3cccc(OCCN(C)C)c3)cc2)cc1Cl
InChIInChI=1S/C26H29ClN4O4S/c1-31(2)12-13-35-20-7-5-6-17(14-20)25(32)28-18-8-10-19(11-9-18)29-26(36)30-22-15-21(27)23(33-3)16-24(22)34-4/h5-11,14-16H,12-13H2,1-4H3,(H,28,32)(H2,29,30,36)
InChIKeySMICJXSJCJUHCM-UHFFFAOYSA-N
MW529.06 g/mol
LogP5.36
Rot. Bonds10

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

N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-[2-(dimethylamino)ethoxy]benzamide (PubChem CID 15954795) has the molecular formula C26H29ClN4O4S and a molecular weight of 529.06 g/mol. Its IUPAC name is N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-[2-(dimethylamino)ethoxy]benzamide.

Molecular Properties

Compound NameN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-[2-(dimethylamino)ethoxy]benzamide
PubChem CID15954795
Molecular FormulaC26H29ClN4O4S
Molecular Weight529.06 g/mol
Exact Mass528.16
IUPAC NameN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-[2-(dimethylamino)ethoxy]benzamide
SMILESCOc1cc(OC)c(NC(=S)Nc2ccc(NC(=O)c3cccc(OCCN(C)C)c3)cc2)cc1Cl
InChIInChI=1S/C26H29ClN4O4S/c1-31(2)12-13-35-20-7-5-6-17(14-20)25(32)28-18-8-10-19(11-9-18)29-26(36)30-22-15-21(27)23(33-3)16-24(22)34-4/h5-11,14-16H,12-13H2,1-4H3,(H,28,32)(H2,29,30,36)
InChIKeySMICJXSJCJUHCM-UHFFFAOYSA-N
XLogP5.36
TPSA84.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.06
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-methoxybenzamide
CID 15954708
1-(3-acetylphenyl)-3-(5-chloro-2,4-dimethoxyphenyl)thiourea
CID 2206703
N-(3-chloro-4-methoxyphenyl)-3-propoxybenzamide
CID 4960108
1-(5-chloro-2,4-dimethoxyphenyl)-3-(4-chlorophenyl)thiourea
CID 19676032
N-(3-chloro-4-methoxyphenyl)-3-(2-phenylethoxy)benzamide
CID 17134395
N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide
CID 3006462
2-chloro-N-[2-methoxy-4-[(3-propoxybenzoyl)amino]phenyl]benzamide
CID 22780959
N-[4-[2-(dimethylamino)ethoxy]phenyl]-3-(methoxymethyl)benzamide
CID 87006893
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
3-butoxy-N-[(5-chloro-2-methoxyphenyl)carbamothioyl]benzamide
CID 2174385
N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
CID 17235751

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-[2-(dimethylamino)ethoxy]benzamide?
The IUPAC name of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-[2-(dimethylamino)ethoxy]benzamide (CID 15954795) is N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-[2-(dimethylamino)ethoxy]benzamide.
What is the SMILES notation for N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-[2-(dimethylamino)ethoxy]benzamide?
The canonical SMILES for N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-[2-(dimethylamino)ethoxy]benzamide is COc1cc(OC)c(NC(=S)Nc2ccc(NC(=O)c3cccc(OCCN(C)C)c3)cc2)cc1Cl.
What is the InChIKey of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-[2-(dimethylamino)ethoxy]benzamide?
The InChIKey is SMICJXSJCJUHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4S/c1-31(2)12-13-35-20-7-5-6-17(14-20)25(32)28-18-8-10-19(11-9-18)29-26(36)30-22-15-21(27)23(33-3)16-24(22)34-4/h5-11,14-16H,12-13H2,1-4H3,(H,28,32)(H2,29,30,36).
What are the key properties of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-[2-(dimethylamino)ethoxy]benzamide?
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-[2-(dimethylamino)ethoxy]benzamide has a molecular weight of 529.06 g/mol, XLogP of 5.36, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-[2-(dimethylamino)ethoxy]benzamide is sourced from PubChem (CID 15954795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).