1-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-piperidin-1-ylethyl)thiourea

C15H19N5O2S2 — CID 10270215

IUPAC1-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-piperidin-1-ylethyl)thiourea
SMILESO=[N+]([O-])c1ccc2nc(NC(=S)NCCN3CCCCC3)sc2c1
InChIInChI=1S/C15H19N5O2S2/c21-20(22)11-4-5-12-13(10-11)24-15(17-12)18-14(23)16-6-9-19-7-2-1-3-8-19/h4-5,10H,1-3,6-9H2,(H2,16,17,18,23)
InChIKeyCJBVLWFZSLDOAK-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.98
Rot. Bonds5

About 1-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-piperidin-1-ylethyl)thiourea

1-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-piperidin-1-ylethyl)thiourea (PubChem CID 10270215) has the molecular formula C15H19N5O2S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 1-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-piperidin-1-ylethyl)thiourea.

Molecular Properties

Compound Name1-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-piperidin-1-ylethyl)thiourea
PubChem CID10270215
Molecular FormulaC15H19N5O2S2
Molecular Weight365.48 g/mol
Exact Mass365.10
IUPAC Name1-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-piperidin-1-ylethyl)thiourea
SMILESO=[N+]([O-])c1ccc2nc(NC(=S)NCCN3CCCCC3)sc2c1
InChIInChI=1S/C15H19N5O2S2/c21-20(22)11-4-5-12-13(10-11)24-15(17-12)18-14(23)16-6-9-19-7-2-1-3-8-19/h4-5,10H,1-3,6-9H2,(H2,16,17,18,23)
InChIKeyCJBVLWFZSLDOAK-UHFFFAOYSA-N
XLogP2.98
TPSA83.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.98
H-Bond Donors ≤ 52
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'}

Analyze 1-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-piperidin-1-ylethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-aminophenyl)ethyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea
CID 23549155
1-[4-(diethylamino)butyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea
CID 10293221
4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide
CID 10131914
N-[2-(4-methylpiperidin-1-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56575135
1-[(2S)-1-hydroxypropan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea
CID 58681271
1-[3-[(6-nitro-1,3-benzothiazol-2-yl)amino]propyl]azepan-2-one
CID 78809585
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
1-[(3,5-difluorophenyl)methyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549200
3-chloro-4-methyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 19631609
1-(3-aminopropyl)-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549201
4-fluoro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 19629220
CID 75202437
CID 75202437

Frequently Asked Questions

What is the IUPAC name of 1-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-piperidin-1-ylethyl)thiourea?
The IUPAC name of 1-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-piperidin-1-ylethyl)thiourea (CID 10270215) is 1-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-piperidin-1-ylethyl)thiourea.
What is the SMILES notation for 1-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-piperidin-1-ylethyl)thiourea?
The canonical SMILES for 1-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-piperidin-1-ylethyl)thiourea is O=[N+]([O-])c1ccc2nc(NC(=S)NCCN3CCCCC3)sc2c1.
What is the InChIKey of 1-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-piperidin-1-ylethyl)thiourea?
The InChIKey is CJBVLWFZSLDOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2S2/c21-20(22)11-4-5-12-13(10-11)24-15(17-12)18-14(23)16-6-9-19-7-2-1-3-8-19/h4-5,10H,1-3,6-9H2,(H2,16,17,18,23).
What are the key properties of 1-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-piperidin-1-ylethyl)thiourea?
1-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-piperidin-1-ylethyl)thiourea has a molecular weight of 365.48 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-piperidin-1-ylethyl)thiourea is sourced from PubChem (CID 10270215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).