1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea

C24H30N4S2 — CID 2483623

IUPAC1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESCc1ccc2nc(-c3ccc(NC(=S)NC4CC(C)(C)NC(C)(C)C4)cc3)sc2c1
InChIInChI=1S/C24H30N4S2/c1-15-6-11-19-20(12-15)30-21(27-19)16-7-9-17(10-8-16)25-22(29)26-18-13-23(2,3)28-24(4,5)14-18/h6-12,18,28H,13-14H2,1-5H3,(H2,25,26,29)
InChIKeyZMECXCUFCNSLRG-UHFFFAOYSA-N
MW438.67 g/mol
LogP5.87
Rot. Bonds3

About 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea

1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (PubChem CID 2483623) has the molecular formula C24H30N4S2 and a molecular weight of 438.67 g/mol. Its IUPAC name is 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
PubChem CID2483623
Molecular FormulaC24H30N4S2
Molecular Weight438.67 g/mol
Exact Mass438.19
IUPAC Name1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESCc1ccc2nc(-c3ccc(NC(=S)NC4CC(C)(C)NC(C)(C)C4)cc3)sc2c1
InChIInChI=1S/C24H30N4S2/c1-15-6-11-19-20(12-15)30-21(27-19)16-7-9-17(10-8-16)25-22(29)26-18-13-23(2,3)28-24(4,5)14-18/h6-12,18,28H,13-14H2,1-5H3,(H2,25,26,29)
InChIKeyZMECXCUFCNSLRG-UHFFFAOYSA-N
XLogP5.87
TPSA48.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.67
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
CID 82030663
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylpropyl)thiourea
CID 19687140
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylphenyl)thiourea
CID 19687094
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
1-(3-methoxypropyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
CID 19687145
3-cyclohexyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
CID 4934365
N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide
CID 4206170
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876995
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
2-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]acetamide
CID 5169288
N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 4634342
3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2279287

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The IUPAC name of 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (CID 2483623) is 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.
What is the SMILES notation for 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The canonical SMILES for 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is Cc1ccc2nc(-c3ccc(NC(=S)NC4CC(C)(C)NC(C)(C)C4)cc3)sc2c1.
What is the InChIKey of 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The InChIKey is ZMECXCUFCNSLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4S2/c1-15-6-11-19-20(12-15)30-21(27-19)16-7-9-17(10-8-16)25-22(29)26-18-13-23(2,3)28-24(4,5)14-18/h6-12,18,28H,13-14H2,1-5H3,(H2,25,26,29).
What are the key properties of 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea has a molecular weight of 438.67 g/mol, XLogP of 5.87, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is sourced from PubChem (CID 2483623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).