3,5-dimethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

C21H26N4O3S — CID 3547605

IUPAC3,5-dimethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)NC(=S)Nc2ccccc2N2CCN(C)CC2)c1
InChIInChI=1S/C21H26N4O3S/c1-24-8-10-25(11-9-24)19-7-5-4-6-18(19)22-21(29)23-20(26)15-12-16(27-2)14-17(13-15)28-3/h4-7,12-14H,8-11H2,1-3H3,(H2,22,23,26,29)
InChIKeyWUGOTFPMZBCIEZ-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.58
Rot. Bonds5

About 3,5-dimethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

3,5-dimethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (PubChem CID 3547605) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
PubChem CID3547605
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name3,5-dimethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)NC(=S)Nc2ccccc2N2CCN(C)CC2)c1
InChIInChI=1S/C21H26N4O3S/c1-24-8-10-25(11-9-24)19-7-5-4-6-18(19)22-21(29)23-20(26)15-12-16(27-2)14-17(13-15)28-3/h4-7,12-14H,8-11H2,1-3H3,(H2,22,23,26,29)
InChIKeyWUGOTFPMZBCIEZ-UHFFFAOYSA-N
XLogP2.58
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 17317457
3-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 4288614
3,4,5-triethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3900124
4-methoxy-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3949291
3-chloro-4-ethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 4540737
N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 22779701
N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 3758937
methyl 4-(4-methylpiperazin-1-yl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate
CID 17098889
methyl 3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
CID 17335685
[2-(4-methylpiperazin-1-yl)phenyl]thiourea
CID 4275618
methyl 3-[(2,6-dimethoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
CID 17313751
N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-bromobenzamide
CID 17110048

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (CID 3547605) is 3,5-dimethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is COc1cc(OC)cc(C(=O)NC(=S)Nc2ccccc2N2CCN(C)CC2)c1.
What is the InChIKey of 3,5-dimethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is WUGOTFPMZBCIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-24-8-10-25(11-9-24)19-7-5-4-6-18(19)22-21(29)23-20(26)15-12-16(27-2)14-17(13-15)28-3/h4-7,12-14H,8-11H2,1-3H3,(H2,22,23,26,29).
What are the key properties of 3,5-dimethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
3,5-dimethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 414.53 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3547605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).