1-(1,4-dioxan-2-ylmethyl)-3-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]urea

C14H18N4O3S — CID 91942521

IUPAC1-(1,4-dioxan-2-ylmethyl)-3-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]urea
SMILESCn1c(=NNC(=O)NCC2COCCO2)sc2ccccc21
InChIInChI=1S/C14H18N4O3S/c1-18-11-4-2-3-5-12(11)22-14(18)17-16-13(19)15-8-10-9-20-6-7-21-10/h2-5,10H,6-9H2,1H3,(H2,15,16,19)
InChIKeyUJKXPQGWXLDLNR-UHFFFAOYSA-N
MW322.39 g/mol
LogP0.77
Rot. Bonds3

About 1-(1,4-dioxan-2-ylmethyl)-3-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]urea

1-(1,4-dioxan-2-ylmethyl)-3-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]urea (PubChem CID 91942521) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-ylmethyl)-3-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]urea.

Molecular Properties

Compound Name1-(1,4-dioxan-2-ylmethyl)-3-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]urea
PubChem CID91942521
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Name1-(1,4-dioxan-2-ylmethyl)-3-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]urea
SMILESCn1c(=NNC(=O)NCC2COCCO2)sc2ccccc21
InChIInChI=1S/C14H18N4O3S/c1-18-11-4-2-3-5-12(11)22-14(18)17-16-13(19)15-8-10-9-20-6-7-21-10/h2-5,10H,6-9H2,1H3,(H2,15,16,19)
InChIKeyUJKXPQGWXLDLNR-UHFFFAOYSA-N
XLogP0.77
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(1,4-dioxan-2-ylmethyl)-3-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-3-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]urea?
The IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-3-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]urea (CID 91942521) is 1-(1,4-dioxan-2-ylmethyl)-3-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]urea.
What is the SMILES notation for 1-(1,4-dioxan-2-ylmethyl)-3-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]urea?
The canonical SMILES for 1-(1,4-dioxan-2-ylmethyl)-3-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]urea is Cn1c(=NNC(=O)NCC2COCCO2)sc2ccccc21.
What is the InChIKey of 1-(1,4-dioxan-2-ylmethyl)-3-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]urea?
The InChIKey is UJKXPQGWXLDLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-18-11-4-2-3-5-12(11)22-14(18)17-16-13(19)15-8-10-9-20-6-7-21-10/h2-5,10H,6-9H2,1H3,(H2,15,16,19).
What are the key properties of 1-(1,4-dioxan-2-ylmethyl)-3-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]urea?
1-(1,4-dioxan-2-ylmethyl)-3-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]urea has a molecular weight of 322.39 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-ylmethyl)-3-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]urea is sourced from PubChem (CID 91942521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).