1-(1,3-benzothiazol-2-ylmethyl)-3-[2-[2-(dimethylamino)ethyl]-5-methylpyrazol-3-yl]-1-methylurea

C18H24N6OS — CID 72936354

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-3-[2-[2-(dimethylamino)ethyl]-5-methylpyrazol-3-yl]-1-methylurea
SMILESCc1cc(NC(=O)N(C)Cc2nc3ccccc3s2)n(CCN(C)C)n1
InChIInChI=1S/C18H24N6OS/c1-13-11-16(24(21-13)10-9-22(2)3)20-18(25)23(4)12-17-19-14-7-5-6-8-15(14)26-17/h5-8,11H,9-10,12H2,1-4H3,(H,20,25)
InChIKeyDVWIHYUNTPSIKV-UHFFFAOYSA-N
MW372.50 g/mol
LogP3.03
Rot. Bonds6

About 1-(1,3-benzothiazol-2-ylmethyl)-3-[2-[2-(dimethylamino)ethyl]-5-methylpyrazol-3-yl]-1-methylurea

1-(1,3-benzothiazol-2-ylmethyl)-3-[2-[2-(dimethylamino)ethyl]-5-methylpyrazol-3-yl]-1-methylurea (PubChem CID 72936354) has the molecular formula C18H24N6OS and a molecular weight of 372.50 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-3-[2-[2-(dimethylamino)ethyl]-5-methylpyrazol-3-yl]-1-methylurea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-3-[2-[2-(dimethylamino)ethyl]-5-methylpyrazol-3-yl]-1-methylurea
PubChem CID72936354
Molecular FormulaC18H24N6OS
Molecular Weight372.50 g/mol
Exact Mass372.17
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-3-[2-[2-(dimethylamino)ethyl]-5-methylpyrazol-3-yl]-1-methylurea
SMILESCc1cc(NC(=O)N(C)Cc2nc3ccccc3s2)n(CCN(C)C)n1
InChIInChI=1S/C18H24N6OS/c1-13-11-16(24(21-13)10-9-22(2)3)20-18(25)23(4)12-17-19-14-7-5-6-8-15(14)26-17/h5-8,11H,9-10,12H2,1-4H3,(H,20,25)
InChIKeyDVWIHYUNTPSIKV-UHFFFAOYSA-N
XLogP3.03
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(1,3-benzothiazol-2-ylmethyl)-3-[2-[2-(dimethylamino)ethyl]-5-methylpyrazol-3-yl]-1-methylurea with MolForge

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

Launch Full Analysis

Related Compounds

1-(1,3-benzothiazol-2-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-methylurea
CID 78874737
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
CID 47128028
1-(1,3-benzothiazol-2-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea
CID 30938717
1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(1,3-thiazol-2-yl)urea
CID 47148467
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
1-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dihydro-1H-inden-5-yl)-1-methylurea
CID 86987424
1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825489
5-acetamido-N-(1,3-benzothiazol-2-ylmethyl)-N-methylthiophene-2-carboxamide
CID 24611300
methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoate
CID 60699740
1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea
CID 33421773
N-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-N,5-dimethylthiophene-2-carboxamide
CID 9393068
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 41440469

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-[2-[2-(dimethylamino)ethyl]-5-methylpyrazol-3-yl]-1-methylurea?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-[2-[2-(dimethylamino)ethyl]-5-methylpyrazol-3-yl]-1-methylurea (CID 72936354) is 1-(1,3-benzothiazol-2-ylmethyl)-3-[2-[2-(dimethylamino)ethyl]-5-methylpyrazol-3-yl]-1-methylurea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-3-[2-[2-(dimethylamino)ethyl]-5-methylpyrazol-3-yl]-1-methylurea?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-3-[2-[2-(dimethylamino)ethyl]-5-methylpyrazol-3-yl]-1-methylurea is Cc1cc(NC(=O)N(C)Cc2nc3ccccc3s2)n(CCN(C)C)n1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-3-[2-[2-(dimethylamino)ethyl]-5-methylpyrazol-3-yl]-1-methylurea?
The InChIKey is DVWIHYUNTPSIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6OS/c1-13-11-16(24(21-13)10-9-22(2)3)20-18(25)23(4)12-17-19-14-7-5-6-8-15(14)26-17/h5-8,11H,9-10,12H2,1-4H3,(H,20,25).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-3-[2-[2-(dimethylamino)ethyl]-5-methylpyrazol-3-yl]-1-methylurea?
1-(1,3-benzothiazol-2-ylmethyl)-3-[2-[2-(dimethylamino)ethyl]-5-methylpyrazol-3-yl]-1-methylurea has a molecular weight of 372.50 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-3-[2-[2-(dimethylamino)ethyl]-5-methylpyrazol-3-yl]-1-methylurea is sourced from PubChem (CID 72936354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).