1-ethyl-3-[7-[1-(trimethylsilylmethyl)triazol-4-yl]-1,3-benzothiazol-2-yl]urea

C16H22N6OSSi — CID 141332406

IUPAC1-ethyl-3-[7-[1-(trimethylsilylmethyl)triazol-4-yl]-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cccc(-c3cn(C[Si](C)(C)C)nn3)c2s1
InChIInChI=1S/C16H22N6OSSi/c1-5-17-15(23)19-16-18-12-8-6-7-11(14(12)24-16)13-9-22(21-20-13)10-25(2,3)4/h6-9H,5,10H2,1-4H3,(H2,17,18,19,23)
InChIKeyBNNGRVWCDZHLTK-UHFFFAOYSA-N
MW374.55 g/mol
LogP3.57
Rot. Bonds5

About 1-ethyl-3-[7-[1-(trimethylsilylmethyl)triazol-4-yl]-1,3-benzothiazol-2-yl]urea

1-ethyl-3-[7-[1-(trimethylsilylmethyl)triazol-4-yl]-1,3-benzothiazol-2-yl]urea (PubChem CID 141332406) has the molecular formula C16H22N6OSSi and a molecular weight of 374.55 g/mol. Its IUPAC name is 1-ethyl-3-[7-[1-(trimethylsilylmethyl)triazol-4-yl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[7-[1-(trimethylsilylmethyl)triazol-4-yl]-1,3-benzothiazol-2-yl]urea
PubChem CID141332406
Molecular FormulaC16H22N6OSSi
Molecular Weight374.55 g/mol
Exact Mass374.13
IUPAC Name1-ethyl-3-[7-[1-(trimethylsilylmethyl)triazol-4-yl]-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cccc(-c3cn(C[Si](C)(C)C)nn3)c2s1
InChIInChI=1S/C16H22N6OSSi/c1-5-17-15(23)19-16-18-12-8-6-7-11(14(12)24-16)13-9-22(21-20-13)10-25(2,3)4/h6-9H,5,10H2,1-4H3,(H2,17,18,19,23)
InChIKeyBNNGRVWCDZHLTK-UHFFFAOYSA-N
XLogP3.57
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[7-[1-(trimethylsilylmethyl)triazol-4-yl]-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[7-[1-(trimethylsilylmethyl)triazol-4-yl]-1,3-benzothiazol-2-yl]urea (CID 141332406) is 1-ethyl-3-[7-[1-(trimethylsilylmethyl)triazol-4-yl]-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[7-[1-(trimethylsilylmethyl)triazol-4-yl]-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[7-[1-(trimethylsilylmethyl)triazol-4-yl]-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cccc(-c3cn(C[Si](C)(C)C)nn3)c2s1.
What is the InChIKey of 1-ethyl-3-[7-[1-(trimethylsilylmethyl)triazol-4-yl]-1,3-benzothiazol-2-yl]urea?
The InChIKey is BNNGRVWCDZHLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OSSi/c1-5-17-15(23)19-16-18-12-8-6-7-11(14(12)24-16)13-9-22(21-20-13)10-25(2,3)4/h6-9H,5,10H2,1-4H3,(H2,17,18,19,23).
What are the key properties of 1-ethyl-3-[7-[1-(trimethylsilylmethyl)triazol-4-yl]-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[7-[1-(trimethylsilylmethyl)triazol-4-yl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 374.55 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[7-[1-(trimethylsilylmethyl)triazol-4-yl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 141332406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).