2-methoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide

C21H24N4O3S — CID 26158648

IUPAC2-methoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C21H24N4O3S/c1-24-10-12-25(13-11-24)20(27)15-6-5-7-16(14-15)22-21(29)23-19(26)17-8-3-4-9-18(17)28-2/h3-9,14H,10-13H2,1-2H3,(H2,22,23,26,29)
InChIKeyNHDZKGGPJKFPQN-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.21
Rot. Bonds4

About 2-methoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide

2-methoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide (PubChem CID 26158648) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-methoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
PubChem CID26158648
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name2-methoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C21H24N4O3S/c1-24-10-12-25(13-11-24)20(27)15-6-5-7-16(14-15)22-21(29)23-19(26)17-8-3-4-9-18(17)28-2/h3-9,14H,10-13H2,1-2H3,(H2,22,23,26,29)
InChIKeyNHDZKGGPJKFPQN-UHFFFAOYSA-N
XLogP2.21
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26158696
3,4,5-trimethoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26158599
2-methoxy-N-[3-(piperidine-1-carbonyl)phenyl]benzamide
CID 26168435
2-methoxy-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26168076
2-chloro-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 26157840
N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17205909
2-fluoro-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 26158103
N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-2-naphthalen-1-ylacetamide
CID 26158630
3-iodo-4-methoxy-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26162015
(E)-3-(2-chlorophenyl)-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 26158644
3-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 54791629
2-methoxy-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235835

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-methoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide (CID 26158648) is 2-methoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-methoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-methoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide is COc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)N2CCN(C)CC2)c1.
What is the InChIKey of 2-methoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The InChIKey is NHDZKGGPJKFPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-24-10-12-25(13-11-24)20(27)15-6-5-7-16(14-15)22-21(29)23-19(26)17-8-3-4-9-18(17)28-2/h3-9,14H,10-13H2,1-2H3,(H2,22,23,26,29).
What are the key properties of 2-methoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide?
2-methoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide has a molecular weight of 412.52 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 26158648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).