(4-chloro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanethione

C12H14ClN3O2S — CID 13101069

IUPAC(4-chloro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanethione
SMILESCN1CCN(C(=S)c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H14ClN3O2S/c1-14-4-6-15(7-5-14)12(19)10-3-2-9(13)8-11(10)16(17)18/h2-3,8H,4-7H2,1H3
InChIKeyIUKMVNLXFJJBNC-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.17
Rot. Bonds2

About (4-chloro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanethione

(4-chloro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanethione (PubChem CID 13101069) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is (4-chloro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanethione.

Molecular Properties

Compound Name(4-chloro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanethione
PubChem CID13101069
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name(4-chloro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanethione
SMILESCN1CCN(C(=S)c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H14ClN3O2S/c1-14-4-6-15(7-5-14)12(19)10-3-2-9(13)8-11(10)16(17)18/h2-3,8H,4-7H2,1H3
InChIKeyIUKMVNLXFJJBNC-UHFFFAOYSA-N
XLogP2.17
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 35355020
(4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone
CID 874551
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792
1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane
CID 162442759
(4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671006
4-chloro-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenecarbothioamide;hydrochloride
CID 21321569
4-(4-chloro-2-nitrophenoxy)-1-methylpiperidine
CID 130270636
(4-chloro-2-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400657
(4-chloro-2-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 43391684
(4-chloro-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 60579796
[4-(4-chloro-2-nitrobenzoyl)piperazin-1-yl]-(furan-3-yl)methanone
CID 32530577
N-[(4-chloro-2-nitrophenyl)methyl]-4-methylpiperazin-1-amine
CID 83020819

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanethione?
The IUPAC name of (4-chloro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanethione (CID 13101069) is (4-chloro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanethione.
What is the SMILES notation for (4-chloro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanethione?
The canonical SMILES for (4-chloro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanethione is CN1CCN(C(=S)c2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of (4-chloro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanethione?
The InChIKey is IUKMVNLXFJJBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c1-14-4-6-15(7-5-14)12(19)10-3-2-9(13)8-11(10)16(17)18/h2-3,8H,4-7H2,1H3.
What are the key properties of (4-chloro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanethione?
(4-chloro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanethione has a molecular weight of 299.78 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanethione is sourced from PubChem (CID 13101069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).