1-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-nitrophenyl)thiourea

C15H12N4O2S2 — CID 23988346

IUPAC1-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-nitrophenyl)thiourea
SMILESCn1c(=NC(=S)Nc2ccccc2[N+](=O)[O-])sc2ccccc21
InChIInChI=1S/C15H12N4O2S2/c1-18-12-8-4-5-9-13(12)23-15(18)17-14(22)16-10-6-2-3-7-11(10)19(20)21/h2-9H,1H3,(H,16,22)
InChIKeyDZCWTQKWFHQVNS-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.45
Rot. Bonds2

About 1-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-nitrophenyl)thiourea

1-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-nitrophenyl)thiourea (PubChem CID 23988346) has the molecular formula C15H12N4O2S2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 1-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-nitrophenyl)thiourea
PubChem CID23988346
Molecular FormulaC15H12N4O2S2
Molecular Weight344.42 g/mol
Exact Mass344.04
IUPAC Name1-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-nitrophenyl)thiourea
SMILESCn1c(=NC(=S)Nc2ccccc2[N+](=O)[O-])sc2ccccc21
InChIInChI=1S/C15H12N4O2S2/c1-18-12-8-4-5-9-13(12)23-15(18)17-14(22)16-10-6-2-3-7-11(10)19(20)21/h2-9H,1H3,(H,16,22)
InChIKeyDZCWTQKWFHQVNS-UHFFFAOYSA-N
XLogP3.45
TPSA72.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-nitrophenyl)thiourea?
The IUPAC name of 1-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-nitrophenyl)thiourea (CID 23988346) is 1-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-nitrophenyl)thiourea.
What is the SMILES notation for 1-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-nitrophenyl)thiourea?
The canonical SMILES for 1-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-nitrophenyl)thiourea is Cn1c(=NC(=S)Nc2ccccc2[N+](=O)[O-])sc2ccccc21.
What is the InChIKey of 1-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-nitrophenyl)thiourea?
The InChIKey is DZCWTQKWFHQVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S2/c1-18-12-8-4-5-9-13(12)23-15(18)17-14(22)16-10-6-2-3-7-11(10)19(20)21/h2-9H,1H3,(H,16,22).
What are the key properties of 1-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-nitrophenyl)thiourea?
1-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-nitrophenyl)thiourea has a molecular weight of 344.42 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-nitrophenyl)thiourea is sourced from PubChem (CID 23988346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).