1-(1,3-benzothiazol-2-yl)-1-iodo-3-pentylurea

C13H16IN3OS — CID 122653049

IUPAC1-(1,3-benzothiazol-2-yl)-1-iodo-3-pentylurea
SMILESCCCCCNC(=O)N(I)c1nc2ccccc2s1
InChIInChI=1S/C13H16IN3OS/c1-2-3-6-9-15-12(18)17(14)13-16-10-7-4-5-8-11(10)19-13/h4-5,7-8H,2-3,6,9H2,1H3,(H,15,18)
InChIKeyALUXQGYLVMWDDZ-UHFFFAOYSA-N
MW389.26 g/mol
LogP4.35
Rot. Bonds5

About 1-(1,3-benzothiazol-2-yl)-1-iodo-3-pentylurea

1-(1,3-benzothiazol-2-yl)-1-iodo-3-pentylurea (PubChem CID 122653049) has the molecular formula C13H16IN3OS and a molecular weight of 389.26 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-1-iodo-3-pentylurea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-1-iodo-3-pentylurea
PubChem CID122653049
Molecular FormulaC13H16IN3OS
Molecular Weight389.26 g/mol
Exact Mass389.01
IUPAC Name1-(1,3-benzothiazol-2-yl)-1-iodo-3-pentylurea
SMILESCCCCCNC(=O)N(I)c1nc2ccccc2s1
InChIInChI=1S/C13H16IN3OS/c1-2-3-6-9-15-12(18)17(14)13-16-10-7-4-5-8-11(10)19-13/h4-5,7-8H,2-3,6,9H2,1H3,(H,15,18)
InChIKeyALUXQGYLVMWDDZ-UHFFFAOYSA-N
XLogP4.35
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.26
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-octylurea
CID 5018517
S-(1,3-benzothiazol-2-yl) N-octadecylcarbamothioate
CID 71368626
1-(1,3-benzothiazol-2-yl)heptan-1-one
CID 166523778
methyl 2-[1,3-benzothiazol-2-yl(ethyl)amino]acetate
CID 62006139
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(dodecylamino)-4-oxobutanoic acid
CID 70410975
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-pentylacetamide
CID 8693755
N-(1,3-benzothiazol-2-yl)-N-hexyl-2-phenoxypropanamide
CID 4291829
N-(1,3-benzothiazol-2-yl)-N-butyl-2-ethoxybenzamide
CID 8012636
2-[1,3-benzothiazol-2-yl(methyl)amino]-N-(3-propan-2-yloxypropyl)acetamide
CID 90605357
3-(1,3-benzothiazol-2-yl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111119287
N'-(1,3-benzothiazol-2-yl)-N'-dodecylbenzenesulfonohydrazide
CID 70574734
2-[1,3-benzothiazol-2-yl(methyl)amino]-N,N-dipropylacetamide
CID 90605326

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-1-iodo-3-pentylurea?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-1-iodo-3-pentylurea (CID 122653049) is 1-(1,3-benzothiazol-2-yl)-1-iodo-3-pentylurea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-1-iodo-3-pentylurea?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-1-iodo-3-pentylurea is CCCCCNC(=O)N(I)c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-1-iodo-3-pentylurea?
The InChIKey is ALUXQGYLVMWDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN3OS/c1-2-3-6-9-15-12(18)17(14)13-16-10-7-4-5-8-11(10)19-13/h4-5,7-8H,2-3,6,9H2,1H3,(H,15,18).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-1-iodo-3-pentylurea?
1-(1,3-benzothiazol-2-yl)-1-iodo-3-pentylurea has a molecular weight of 389.26 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-1-iodo-3-pentylurea is sourced from PubChem (CID 122653049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).