1-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea

C17H25N5OS — CID 71981677

IUPAC1-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea
SMILESCc1cnn(CCCNC(=O)N(C)Cc2nc3c(s2)CCCC3)c1
InChIInChI=1S/C17H25N5OS/c1-13-10-19-22(11-13)9-5-8-18-17(23)21(2)12-16-20-14-6-3-4-7-15(14)24-16/h10-11H,3-9,12H2,1-2H3,(H,18,23)
InChIKeyHOAJPZAHFDSMGK-UHFFFAOYSA-N
MW347.49 g/mol
LogP2.76
Rot. Bonds6

About 1-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea

1-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea (PubChem CID 71981677) has the molecular formula C17H25N5OS and a molecular weight of 347.49 g/mol. Its IUPAC name is 1-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea.

Molecular Properties

Compound Name1-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea
PubChem CID71981677
Molecular FormulaC17H25N5OS
Molecular Weight347.49 g/mol
Exact Mass347.18
IUPAC Name1-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea
SMILESCc1cnn(CCCNC(=O)N(C)Cc2nc3c(s2)CCCC3)c1
InChIInChI=1S/C17H25N5OS/c1-13-10-19-22(11-13)9-5-8-18-17(23)21(2)12-16-20-14-6-3-4-7-15(14)24-16/h10-11H,3-9,12H2,1-2H3,(H,18,23)
InChIKeyHOAJPZAHFDSMGK-UHFFFAOYSA-N
XLogP2.76
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea?
The IUPAC name of 1-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea (CID 71981677) is 1-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea.
What is the SMILES notation for 1-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea?
The canonical SMILES for 1-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea is Cc1cnn(CCCNC(=O)N(C)Cc2nc3c(s2)CCCC3)c1.
What is the InChIKey of 1-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea?
The InChIKey is HOAJPZAHFDSMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5OS/c1-13-10-19-22(11-13)9-5-8-18-17(23)21(2)12-16-20-14-6-3-4-7-15(14)24-16/h10-11H,3-9,12H2,1-2H3,(H,18,23).
What are the key properties of 1-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea?
1-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea has a molecular weight of 347.49 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea is sourced from PubChem (CID 71981677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).