N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,6-dimethoxybenzamide

C19H20N4O4S2 — CID 22779683

IUPACN-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(NC(=S)NC(C)=O)cc1
InChIInChI=1S/C19H20N4O4S2/c1-11(24)20-18(28)21-12-7-9-13(10-8-12)22-19(29)23-17(25)16-14(26-2)5-4-6-15(16)27-3/h4-10H,1-3H3,(H2,20,21,24,28)(H2,22,23,25,29)
InChIKeyBKRNHCQPUZJPEU-UHFFFAOYSA-N
MW432.53 g/mol
LogP2.66
Rot. Bonds5

About N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,6-dimethoxybenzamide

N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,6-dimethoxybenzamide (PubChem CID 22779683) has the molecular formula C19H20N4O4S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,6-dimethoxybenzamide
PubChem CID22779683
Molecular FormulaC19H20N4O4S2
Molecular Weight432.53 g/mol
Exact Mass432.09
IUPAC NameN-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(NC(=S)NC(C)=O)cc1
InChIInChI=1S/C19H20N4O4S2/c1-11(24)20-18(28)21-12-7-9-13(10-8-12)22-19(29)23-17(25)16-14(26-2)5-4-6-15(16)27-3/h4-10H,1-3H3,(H2,20,21,24,28)(H2,22,23,25,29)
InChIKeyBKRNHCQPUZJPEU-UHFFFAOYSA-N
XLogP2.66
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 954556
N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 19631083
N-ethanethioyl-2,6-dimethoxybenzamide
CID 849614
N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 17335731
N-[(3-benzamidophenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 22780287
N-[(2-hydroxyphenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 954653
N-[(4-acetamidophenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 22776426
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 22782424
2,6-dimethoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 21167344
N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,6-dimethoxybenzamide
CID 17099481
N-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethoxybenzamide
CID 154155168
N-[(4-acetamidophenyl)carbamothioyl]-2,4-dimethoxybenzamide
CID 17274760

Frequently Asked Questions

What is the IUPAC name of N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,6-dimethoxybenzamide (CID 22779683) is N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(NC(=S)NC(C)=O)cc1.
What is the InChIKey of N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,6-dimethoxybenzamide?
The InChIKey is BKRNHCQPUZJPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S2/c1-11(24)20-18(28)21-12-7-9-13(10-8-12)22-19(29)23-17(25)16-14(26-2)5-4-6-15(16)27-3/h4-10H,1-3H3,(H2,20,21,24,28)(H2,22,23,25,29).
What are the key properties of N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,6-dimethoxybenzamide?
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,6-dimethoxybenzamide has a molecular weight of 432.53 g/mol, XLogP of 2.66, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 22779683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).