1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)thiourea

C15H16N4O2S2 — CID 19676539

IUPAC1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)thiourea
SMILESCC1CCc2nc(NC(=S)Nc3cccc([N+](=O)[O-])c3)sc2C1
InChIInChI=1S/C15H16N4O2S2/c1-9-5-6-12-13(7-9)23-15(17-12)18-14(22)16-10-3-2-4-11(8-10)19(20)21/h2-4,8-9H,5-7H2,1H3,(H2,16,17,18,22)
InChIKeyAQQGVVYETHWMKX-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.98
Rot. Bonds3

About 1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)thiourea

1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)thiourea (PubChem CID 19676539) has the molecular formula C15H16N4O2S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)thiourea
PubChem CID19676539
Molecular FormulaC15H16N4O2S2
Molecular Weight348.45 g/mol
Exact Mass348.07
IUPAC Name1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)thiourea
SMILESCC1CCc2nc(NC(=S)Nc3cccc([N+](=O)[O-])c3)sc2C1
InChIInChI=1S/C15H16N4O2S2/c1-9-5-6-12-13(7-9)23-15(17-12)18-14(22)16-10-3-2-4-11(8-10)19(20)21/h2-4,8-9H,5-7H2,1H3,(H2,16,17,18,22)
InChIKeyAQQGVVYETHWMKX-UHFFFAOYSA-N
XLogP3.98
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.98
H-Bond Donors ≤ 52
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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Related Compounds

N-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]-3-nitroaniline
CID 97332599
1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-naphthalen-1-ylthiourea
CID 19676566
1-(2-methylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea
CID 19676524
1-(3-fluorophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 56725378
1-(2,4-dichlorophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea
CID 19676543
1-(3-cyanophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 146255174
5-chloro-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-nitrobenzamide
CID 2325211
4-chloro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 4861043
1-(furan-2-ylmethyl)-3-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiourea
CID 971119
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5132842
N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-nitro-4-piperidin-1-ylbenzamide
CID 7689779
1-(4-methylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 4572571

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)thiourea?
The IUPAC name of 1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)thiourea (CID 19676539) is 1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)thiourea.
What is the SMILES notation for 1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)thiourea?
The canonical SMILES for 1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)thiourea is CC1CCc2nc(NC(=S)Nc3cccc([N+](=O)[O-])c3)sc2C1.
What is the InChIKey of 1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)thiourea?
The InChIKey is AQQGVVYETHWMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S2/c1-9-5-6-12-13(7-9)23-15(17-12)18-14(22)16-10-3-2-4-11(8-10)19(20)21/h2-4,8-9H,5-7H2,1H3,(H2,16,17,18,22).
What are the key properties of 1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)thiourea?
1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)thiourea has a molecular weight of 348.45 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)thiourea is sourced from PubChem (CID 19676539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).