N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide

C20H21ClN4O4S — CID 22782308

IUPACN-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cccc1C(=O)NC(=S)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H21ClN4O4S/c1-13-5-3-6-14(18(13)29-2)19(26)22-20(30)24-11-9-23(10-12-24)17-15(21)7-4-8-16(17)25(27)28/h3-8H,9-12H2,1-2H3,(H,22,26,30)
InChIKeyNHQFJHFBEJSOAU-UHFFFAOYSA-N
MW448.93 g/mol
LogP3.40
Rot. Bonds4

About N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide

N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide (PubChem CID 22782308) has the molecular formula C20H21ClN4O4S and a molecular weight of 448.93 g/mol. Its IUPAC name is N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide.

Molecular Properties

Compound NameN-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide
PubChem CID22782308
Molecular FormulaC20H21ClN4O4S
Molecular Weight448.93 g/mol
Exact Mass448.10
IUPAC NameN-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cccc1C(=O)NC(=S)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H21ClN4O4S/c1-13-5-3-6-14(18(13)29-2)19(26)22-20(30)24-11-9-23(10-12-24)17-15(21)7-4-8-16(17)25(27)28/h3-8H,9-12H2,1-2H3,(H,22,26,30)
InChIKeyNHQFJHFBEJSOAU-UHFFFAOYSA-N
XLogP3.40
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide
CID 17314197
2,3-dichloro-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 23097126
5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]naphthalene-1-carboxamide
CID 21168581
N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-2-nitrobenzamide
CID 4903290
[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone
CID 22778376
3,5-dichloro-2-methoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 3939411
2-chloro-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
CID 23096988
N-(5-chloro-2-methyl-4-nitrophenyl)-2-methoxy-3-methylbenzamide
CID 17102198
3,5-dichloro-2-methoxy-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide
CID 17112069
1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]hexan-1-one
CID 2958691
(4-chloro-3-nitrophenyl)-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]methanone
CID 22778253
(2-methoxy-3-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2994179

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide?
The IUPAC name of N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide (CID 22782308) is N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide.
What is the SMILES notation for N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide?
The canonical SMILES for N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide is COc1c(C)cccc1C(=O)NC(=S)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide?
The InChIKey is NHQFJHFBEJSOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4S/c1-13-5-3-6-14(18(13)29-2)19(26)22-20(30)24-11-9-23(10-12-24)17-15(21)7-4-8-16(17)25(27)28/h3-8H,9-12H2,1-2H3,(H,22,26,30).
What are the key properties of N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide?
N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide has a molecular weight of 448.93 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 22782308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).