1-(3-butyl-1,3-benzothiazol-2-ylidene)-3-methoxyurea

C13H17N3O2S — CID 54382119

IUPAC1-(3-butyl-1,3-benzothiazol-2-ylidene)-3-methoxyurea
SMILESCCCCn1c(=NC(=O)NOC)sc2ccccc21
InChIInChI=1S/C13H17N3O2S/c1-3-4-9-16-10-7-5-6-8-11(10)19-13(16)14-12(17)15-18-2/h5-8H,3-4,9H2,1-2H3,(H,15,17)
InChIKeyVAQPNIDGWYTNQL-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.67
Rot. Bonds4

About 1-(3-butyl-1,3-benzothiazol-2-ylidene)-3-methoxyurea

1-(3-butyl-1,3-benzothiazol-2-ylidene)-3-methoxyurea (PubChem CID 54382119) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 1-(3-butyl-1,3-benzothiazol-2-ylidene)-3-methoxyurea.

Molecular Properties

Compound Name1-(3-butyl-1,3-benzothiazol-2-ylidene)-3-methoxyurea
PubChem CID54382119
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name1-(3-butyl-1,3-benzothiazol-2-ylidene)-3-methoxyurea
SMILESCCCCn1c(=NC(=O)NOC)sc2ccccc21
InChIInChI=1S/C13H17N3O2S/c1-3-4-9-16-10-7-5-6-8-11(10)19-13(16)14-12(17)15-18-2/h5-8H,3-4,9H2,1-2H3,(H,15,17)
InChIKeyVAQPNIDGWYTNQL-UHFFFAOYSA-N
XLogP2.67
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-(methoxycarbamoylimino)-1,3-benzothiazol-3-yl]acetate
CID 54551977
(E)-3-butyl-N-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-imine
CID 59950323
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pentanamide
CID 3606864
methyl 4-[(3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 4638674
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 3511357
ethyl 4-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 142713472
methyl 2-[2-(4-butoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4074191
3-undecyl-1,3-benzothiazol-2-one
CID 18823318
(NE)-N-(3-propyl-1,3-benzothiazol-2-ylidene)nitrous amide
CID 6067375
1-(2-adamantyl)-3-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]urea
CID 66860959
methyl 3-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate
CID 44953685
N-(3-butyl-1,3-benzothiazol-2-ylidene)-5-(difluoromethyl)-2-[(2S)-2-hydroxypropoxy]benzamide
CID 168796194

Frequently Asked Questions

What is the IUPAC name of 1-(3-butyl-1,3-benzothiazol-2-ylidene)-3-methoxyurea?
The IUPAC name of 1-(3-butyl-1,3-benzothiazol-2-ylidene)-3-methoxyurea (CID 54382119) is 1-(3-butyl-1,3-benzothiazol-2-ylidene)-3-methoxyurea.
What is the SMILES notation for 1-(3-butyl-1,3-benzothiazol-2-ylidene)-3-methoxyurea?
The canonical SMILES for 1-(3-butyl-1,3-benzothiazol-2-ylidene)-3-methoxyurea is CCCCn1c(=NC(=O)NOC)sc2ccccc21.
What is the InChIKey of 1-(3-butyl-1,3-benzothiazol-2-ylidene)-3-methoxyurea?
The InChIKey is VAQPNIDGWYTNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-3-4-9-16-10-7-5-6-8-11(10)19-13(16)14-12(17)15-18-2/h5-8H,3-4,9H2,1-2H3,(H,15,17).
What are the key properties of 1-(3-butyl-1,3-benzothiazol-2-ylidene)-3-methoxyurea?
1-(3-butyl-1,3-benzothiazol-2-ylidene)-3-methoxyurea has a molecular weight of 279.37 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butyl-1,3-benzothiazol-2-ylidene)-3-methoxyurea is sourced from PubChem (CID 54382119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).