[2-chloro-4-(2-nitroanilino)phenyl]-(1-methylpyrrol-2-yl)methanethione

C18H14ClN3O2S — CID 10156089

IUPAC[2-chloro-4-(2-nitroanilino)phenyl]-(1-methylpyrrol-2-yl)methanethione
SMILESCn1cccc1C(=S)c1ccc(Nc2ccccc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H14ClN3O2S/c1-21-10-4-7-17(21)18(25)13-9-8-12(11-14(13)19)20-15-5-2-3-6-16(15)22(23)24/h2-11,20H,1H3
InChIKeyGBLXGAMHILRTRB-UHFFFAOYSA-N
MW371.85 g/mol
LogP5.10
Rot. Bonds5

About [2-chloro-4-(2-nitroanilino)phenyl]-(1-methylpyrrol-2-yl)methanethione

[2-chloro-4-(2-nitroanilino)phenyl]-(1-methylpyrrol-2-yl)methanethione (PubChem CID 10156089) has the molecular formula C18H14ClN3O2S and a molecular weight of 371.85 g/mol. Its IUPAC name is [2-chloro-4-(2-nitroanilino)phenyl]-(1-methylpyrrol-2-yl)methanethione.

Molecular Properties

Compound Name[2-chloro-4-(2-nitroanilino)phenyl]-(1-methylpyrrol-2-yl)methanethione
PubChem CID10156089
Molecular FormulaC18H14ClN3O2S
Molecular Weight371.85 g/mol
Exact Mass371.05
IUPAC Name[2-chloro-4-(2-nitroanilino)phenyl]-(1-methylpyrrol-2-yl)methanethione
SMILESCn1cccc1C(=S)c1ccc(Nc2ccccc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H14ClN3O2S/c1-21-10-4-7-17(21)18(25)13-9-8-12(11-14(13)19)20-15-5-2-3-6-16(15)22(23)24/h2-11,20H,1H3
InChIKeyGBLXGAMHILRTRB-UHFFFAOYSA-N
XLogP5.10
TPSA60.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.85
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(2-nitroanilino)phenyl]-(1-methylpyrrol-2-yl)methanethione?
The IUPAC name of [2-chloro-4-(2-nitroanilino)phenyl]-(1-methylpyrrol-2-yl)methanethione (CID 10156089) is [2-chloro-4-(2-nitroanilino)phenyl]-(1-methylpyrrol-2-yl)methanethione.
What is the SMILES notation for [2-chloro-4-(2-nitroanilino)phenyl]-(1-methylpyrrol-2-yl)methanethione?
The canonical SMILES for [2-chloro-4-(2-nitroanilino)phenyl]-(1-methylpyrrol-2-yl)methanethione is Cn1cccc1C(=S)c1ccc(Nc2ccccc2[N+](=O)[O-])cc1Cl.
What is the InChIKey of [2-chloro-4-(2-nitroanilino)phenyl]-(1-methylpyrrol-2-yl)methanethione?
The InChIKey is GBLXGAMHILRTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O2S/c1-21-10-4-7-17(21)18(25)13-9-8-12(11-14(13)19)20-15-5-2-3-6-16(15)22(23)24/h2-11,20H,1H3.
What are the key properties of [2-chloro-4-(2-nitroanilino)phenyl]-(1-methylpyrrol-2-yl)methanethione?
[2-chloro-4-(2-nitroanilino)phenyl]-(1-methylpyrrol-2-yl)methanethione has a molecular weight of 371.85 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(2-nitroanilino)phenyl]-(1-methylpyrrol-2-yl)methanethione is sourced from PubChem (CID 10156089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).