1-(2-adamantyl)-3-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]urea

C21H27N3O2S — CID 66860959

IUPAC1-(2-adamantyl)-3-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]urea
SMILESCOCCn1c(=NC(=O)NC2C3CC4CC(C3)CC2C4)sc2ccccc21
InChIInChI=1S/C21H27N3O2S/c1-26-7-6-24-17-4-2-3-5-18(17)27-21(24)23-20(25)22-19-15-9-13-8-14(11-15)12-16(19)10-13/h2-5,13-16,19H,6-12H2,1H3,(H,22,25)
InChIKeyRODHORYZKBEDSX-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.78
Rot. Bonds4

About 1-(2-adamantyl)-3-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]urea

1-(2-adamantyl)-3-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]urea (PubChem CID 66860959) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is 1-(2-adamantyl)-3-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]urea.

Molecular Properties

Compound Name1-(2-adamantyl)-3-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]urea
PubChem CID66860959
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name1-(2-adamantyl)-3-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]urea
SMILESCOCCn1c(=NC(=O)NC2C3CC4CC(C3)CC2C4)sc2ccccc21
InChIInChI=1S/C21H27N3O2S/c1-26-7-6-24-17-4-2-3-5-18(17)27-21(24)23-20(25)22-19-15-9-13-8-14(11-15)12-16(19)10-13/h2-5,13-16,19H,6-12H2,1H3,(H,22,25)
InChIKeyRODHORYZKBEDSX-UHFFFAOYSA-N
XLogP3.78
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3Z)-1-(2-adamantyl)-3-[5-(2,4-difluorophenyl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]urea
CID 87181471
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pentanamide
CID 3606864
4-methoxy-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3681659
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-methylimidazole-2-carboxamide
CID 43938449
(2S)-2-acetamido-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylpentanamide
CID 68623387
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide
CID 42525068
7-methoxy-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide
CID 40888945
1-(3-butyl-1,3-benzothiazol-2-ylidene)-3-methoxyurea
CID 54382119
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 5159986
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 4164435
1-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-4-carboxamide
CID 42523224
2-(3,4-dimethoxyphenyl)-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 16912805

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-3-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]urea?
The IUPAC name of 1-(2-adamantyl)-3-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]urea (CID 66860959) is 1-(2-adamantyl)-3-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]urea.
What is the SMILES notation for 1-(2-adamantyl)-3-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]urea?
The canonical SMILES for 1-(2-adamantyl)-3-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]urea is COCCn1c(=NC(=O)NC2C3CC4CC(C3)CC2C4)sc2ccccc21.
What is the InChIKey of 1-(2-adamantyl)-3-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]urea?
The InChIKey is RODHORYZKBEDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-26-7-6-24-17-4-2-3-5-18(17)27-21(24)23-20(25)22-19-15-9-13-8-14(11-15)12-16(19)10-13/h2-5,13-16,19H,6-12H2,1H3,(H,22,25).
What are the key properties of 1-(2-adamantyl)-3-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]urea?
1-(2-adamantyl)-3-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]urea has a molecular weight of 385.53 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-3-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]urea is sourced from PubChem (CID 66860959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).