1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(4-chlorophenyl)propyl]urea

C18H18ClN3OS — CID 55502386

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(4-chlorophenyl)propyl]urea
SMILESCCC(NC(=O)NCc1nc2ccccc2s1)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN3OS/c1-2-14(12-7-9-13(19)10-8-12)22-18(23)20-11-17-21-15-5-3-4-6-16(15)24-17/h3-10,14H,2,11H2,1H3,(H2,20,22,23)
InChIKeyZSGUCHAVCSHOSN-UHFFFAOYSA-N
MW359.88 g/mol
LogP4.90
Rot. Bonds5

About 1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(4-chlorophenyl)propyl]urea

1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(4-chlorophenyl)propyl]urea (PubChem CID 55502386) has the molecular formula C18H18ClN3OS and a molecular weight of 359.88 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(4-chlorophenyl)propyl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(4-chlorophenyl)propyl]urea
PubChem CID55502386
Molecular FormulaC18H18ClN3OS
Molecular Weight359.88 g/mol
Exact Mass359.09
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(4-chlorophenyl)propyl]urea
SMILESCCC(NC(=O)NCc1nc2ccccc2s1)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN3OS/c1-2-14(12-7-9-13(19)10-8-12)22-18(23)20-11-17-21-15-5-3-4-6-16(15)24-17/h3-10,14H,2,11H2,1H3,(H2,20,22,23)
InChIKeyZSGUCHAVCSHOSN-UHFFFAOYSA-N
XLogP4.90
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-1-(4-chlorophenyl)propan-1-amine
CID 43078244
1-(1,3-benzothiazol-2-ylmethyl)-3-(1-hydroxypropan-2-yl)urea
CID 75415093
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
N-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide
CID 47098657
1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(2-fluorophenyl)ethyl]urea
CID 42928256
3-acetamido-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-chlorophenyl)propanamide
CID 42885719
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-hydroxypentyl)urea
CID 111337738
1-[(1R)-1-(4-chlorophenyl)propyl]-3-(pyridin-3-ylmethyl)urea
CID 30259728
N-(1,3-benzothiazol-2-ylmethyl)-2-(3,5-dichlorophenyl)-2-hydroxyacetamide
CID 154832723
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea
CID 47133738
2-[2-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzothiazole
CID 66459136
3-(1,3-benzothiazol-2-yl)-N-[3,4-bis(4-chlorophenyl)butan-2-yl]propanamide
CID 22270678

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(4-chlorophenyl)propyl]urea?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(4-chlorophenyl)propyl]urea (CID 55502386) is 1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(4-chlorophenyl)propyl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(4-chlorophenyl)propyl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(4-chlorophenyl)propyl]urea is CCC(NC(=O)NCc1nc2ccccc2s1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(4-chlorophenyl)propyl]urea?
The InChIKey is ZSGUCHAVCSHOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3OS/c1-2-14(12-7-9-13(19)10-8-12)22-18(23)20-11-17-21-15-5-3-4-6-16(15)24-17/h3-10,14H,2,11H2,1H3,(H2,20,22,23).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(4-chlorophenyl)propyl]urea?
1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(4-chlorophenyl)propyl]urea has a molecular weight of 359.88 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(4-chlorophenyl)propyl]urea is sourced from PubChem (CID 55502386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).