1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea

C19H27N5OS — CID 49120184

IUPAC1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
SMILESCN(Cc1cnn(C)c1)C(=O)Nc1ccc(CCN2CCSCC2)cc1
InChIInChI=1S/C19H27N5OS/c1-22(14-17-13-20-23(2)15-17)19(25)21-18-5-3-16(4-6-18)7-8-24-9-11-26-12-10-24/h3-6,13,15H,7-12,14H2,1-2H3,(H,21,25)
InChIKeyRHTDYAUZTHLKNK-UHFFFAOYSA-N
MW373.53 g/mol
LogP2.68
Rot. Bonds6

About 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea

1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea (PubChem CID 49120184) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea.

Molecular Properties

Compound Name1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
PubChem CID49120184
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC Name1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
SMILESCN(Cc1cnn(C)c1)C(=O)Nc1ccc(CCN2CCSCC2)cc1
InChIInChI=1S/C19H27N5OS/c1-22(14-17-13-20-23(2)15-17)19(25)21-18-5-3-16(4-6-18)7-8-24-9-11-26-12-10-24/h3-6,13,15H,7-12,14H2,1-2H3,(H,21,25)
InChIKeyRHTDYAUZTHLKNK-UHFFFAOYSA-N
XLogP2.68
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[6-(diethylamino)-3-pyridinyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 47041053
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CID 97157164
3-amino-2-methyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]butanamide;dihydrochloride
CID 120503508
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1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea
CID 31682826
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CID 78893267
1-[(2-bromophenyl)methyl]-1-methyl-3-[4-(2-morpholin-4-ylethyl)phenyl]urea
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4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]thiomorpholine-3-carboxylic acid
CID 82905115
1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 60703151
1-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea?
The IUPAC name of 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea (CID 49120184) is 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea.
What is the SMILES notation for 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea?
The canonical SMILES for 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea is CN(Cc1cnn(C)c1)C(=O)Nc1ccc(CCN2CCSCC2)cc1.
What is the InChIKey of 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea?
The InChIKey is RHTDYAUZTHLKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-22(14-17-13-20-23(2)15-17)19(25)21-18-5-3-16(4-6-18)7-8-24-9-11-26-12-10-24/h3-6,13,15H,7-12,14H2,1-2H3,(H,21,25).
What are the key properties of 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea?
1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea has a molecular weight of 373.53 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea is sourced from PubChem (CID 49120184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).