N-[[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide

C21H23ClN4O3S — CID 54859845

IUPACN-[[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2cc(C(=O)N3CCN(C)CC3)ccc2Cl)c1
InChIInChI=1S/C21H23ClN4O3S/c1-25-8-10-26(11-9-25)20(28)15-6-7-17(22)18(13-15)23-21(30)24-19(27)14-4-3-5-16(12-14)29-2/h3-7,12-13H,8-11H2,1-2H3,(H2,23,24,27,30)
InChIKeyHZSGRJPTBINMTM-UHFFFAOYSA-N
MW446.96 g/mol
LogP2.86
Rot. Bonds4

About N-[[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide

N-[[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide (PubChem CID 54859845) has the molecular formula C21H23ClN4O3S and a molecular weight of 446.96 g/mol. Its IUPAC name is N-[[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide
PubChem CID54859845
Molecular FormulaC21H23ClN4O3S
Molecular Weight446.96 g/mol
Exact Mass446.12
IUPAC NameN-[[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2cc(C(=O)N3CCN(C)CC3)ccc2Cl)c1
InChIInChI=1S/C21H23ClN4O3S/c1-25-8-10-26(11-9-25)20(28)15-6-7-17(22)18(13-15)23-21(30)24-19(27)14-4-3-5-16(12-14)29-2/h3-7,12-13H,8-11H2,1-2H3,(H2,23,24,27,30)
InChIKeyHZSGRJPTBINMTM-UHFFFAOYSA-N
XLogP2.86
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 52.86
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

N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide
CID 54860110
3-chloro-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 54860189
3-chloro-4-methoxy-5-[(3-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 28687773
[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3-methoxyphenyl)methanone
CID 108543910
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid
CID 4506174
N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 54860175
3,4,5-trimethoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26158599
4-chloro-3-[(3-methoxybenzoyl)amino]benzamide
CID 50875837
3-(3-methylbutoxy)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4982052
N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 17317457
3-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 54791629
N-[4-amino-2-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-methoxybenzamide
CID 50881780

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide?
The IUPAC name of N-[[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide (CID 54859845) is N-[[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide.
What is the SMILES notation for N-[[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide?
The canonical SMILES for N-[[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide is COc1cccc(C(=O)NC(=S)Nc2cc(C(=O)N3CCN(C)CC3)ccc2Cl)c1.
What is the InChIKey of N-[[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide?
The InChIKey is HZSGRJPTBINMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S/c1-25-8-10-26(11-9-25)20(28)15-6-7-17(22)18(13-15)23-21(30)24-19(27)14-4-3-5-16(12-14)29-2/h3-7,12-13H,8-11H2,1-2H3,(H2,23,24,27,30).
What are the key properties of N-[[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide?
N-[[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide has a molecular weight of 446.96 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide is sourced from PubChem (CID 54859845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).