1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]urea

C18H20ClN5OS — CID 162383172

IUPAC1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]urea
SMILESCN(C)CCN(C(=O)Nc1ccc(Cl)cc1)c1ccc2nc(N)sc2c1
InChIInChI=1S/C18H20ClN5OS/c1-23(2)9-10-24(18(25)21-13-5-3-12(19)4-6-13)14-7-8-15-16(11-14)26-17(20)22-15/h3-8,11H,9-10H2,1-2H3,(H2,20,22)(H,21,25)
InChIKeyRYARXPIPBVBFIT-UHFFFAOYSA-N
MW389.91 g/mol
LogP4.13
Rot. Bonds5

About 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]urea

1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]urea (PubChem CID 162383172) has the molecular formula C18H20ClN5OS and a molecular weight of 389.91 g/mol. Its IUPAC name is 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]urea.

Molecular Properties

Compound Name1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]urea
PubChem CID162383172
Molecular FormulaC18H20ClN5OS
Molecular Weight389.91 g/mol
Exact Mass389.11
IUPAC Name1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]urea
SMILESCN(C)CCN(C(=O)Nc1ccc(Cl)cc1)c1ccc2nc(N)sc2c1
InChIInChI=1S/C18H20ClN5OS/c1-23(2)9-10-24(18(25)21-13-5-3-12(19)4-6-13)14-7-8-15-16(11-14)26-17(20)22-15/h3-8,11H,9-10H2,1-2H3,(H2,20,22)(H,21,25)
InChIKeyRYARXPIPBVBFIT-UHFFFAOYSA-N
XLogP4.13
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

sEH inhibitor-5
CID 162383180
N,N'-bis(6-chloro-1,3-benzothiazol-2-yl)ethane-1,2-diamine
CID 44441054
1-[4-(6-Chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 2746594
1-[4-(6-Chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 7539094
1-(6-Chlorobenzo[d]thiazol-2-yl)-3-(4-nitrophenyl)urea
CID 4134388
1-(2-Amino-1,3-benzothiazol-6-yl)-3-cyclohexylurea
CID 162383157
1-(2-Amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)urea
CID 162383169
1-(2-Amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]urea
CID 162383189
1-(2-Amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(4-methylpiperidin-1-yl)ethyl]urea
CID 162383190
1-(2-Amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)urea
CID 162383198
6-Chloro-2-[4-(dimethylamino)phenylazo]benzothiazole
CID 577406
6-Chloro-2-(piperazin-1-yl)-1,3-benzothiazole
CID 2746595

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]urea?
The IUPAC name of 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]urea (CID 162383172) is 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]urea.
What is the SMILES notation for 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]urea?
The canonical SMILES for 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]urea is CN(C)CCN(C(=O)Nc1ccc(Cl)cc1)c1ccc2nc(N)sc2c1.
What is the InChIKey of 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]urea?
The InChIKey is RYARXPIPBVBFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5OS/c1-23(2)9-10-24(18(25)21-13-5-3-12(19)4-6-13)14-7-8-15-16(11-14)26-17(20)22-15/h3-8,11H,9-10H2,1-2H3,(H2,20,22)(H,21,25).
What are the key properties of 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]urea?
1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]urea has a molecular weight of 389.91 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]urea is sourced from PubChem (CID 162383172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).