3-[(2R)-but-3-en-2-yl]-1-methyl-1-[(2S)-2-(1,3-thiazol-2-yl)propyl]urea

C12H19N3OS — CID 97351061

IUPAC3-[(2R)-but-3-en-2-yl]-1-methyl-1-[(2S)-2-(1,3-thiazol-2-yl)propyl]urea
SMILESC=C[C@@H](C)NC(=O)N(C)C[C@H](C)c1nccs1
InChIInChI=1S/C12H19N3OS/c1-5-10(3)14-12(16)15(4)8-9(2)11-13-6-7-17-11/h5-7,9-10H,1,8H2,2-4H3,(H,14,16)/t9-,10+/m0/s1
InChIKeyCKQKJFAQKSQZKU-VHSXEESVSA-N
MW253.37 g/mol
LogP2.46
Rot. Bonds5

About 3-[(2R)-but-3-en-2-yl]-1-methyl-1-[(2S)-2-(1,3-thiazol-2-yl)propyl]urea

3-[(2R)-but-3-en-2-yl]-1-methyl-1-[(2S)-2-(1,3-thiazol-2-yl)propyl]urea (PubChem CID 97351061) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-[(2R)-but-3-en-2-yl]-1-methyl-1-[(2S)-2-(1,3-thiazol-2-yl)propyl]urea.

Molecular Properties

Compound Name3-[(2R)-but-3-en-2-yl]-1-methyl-1-[(2S)-2-(1,3-thiazol-2-yl)propyl]urea
PubChem CID97351061
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name3-[(2R)-but-3-en-2-yl]-1-methyl-1-[(2S)-2-(1,3-thiazol-2-yl)propyl]urea
SMILESC=C[C@@H](C)NC(=O)N(C)C[C@H](C)c1nccs1
InChIInChI=1S/C12H19N3OS/c1-5-10(3)14-12(16)15(4)8-9(2)11-13-6-7-17-11/h5-7,9-10H,1,8H2,2-4H3,(H,14,16)/t9-,10+/m0/s1
InChIKeyCKQKJFAQKSQZKU-VHSXEESVSA-N
XLogP2.46
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 97351606
3-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-methyl-1-[(2R)-2-(1,3-thiazol-2-yl)propyl]urea
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1-methyl-1-[(2R)-2-(1,3-thiazol-2-yl)propyl]-3-[(2S)-2-thiophen-2-ylpropyl]urea
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1-methyl-3-(thiadiazol-5-yl)-1-[2-(1,3-thiazol-2-yl)propyl]urea
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CID 104578837
4-[methyl-[2-(1,3-thiazol-2-yl)propyl]carbamoyl]pyridine-2-carboxylic acid
CID 120550709
3-(3-ethoxyspiro[3.3]heptan-1-yl)-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]urea
CID 75503919
3-[(1R,1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-1-methyl-1-[(2R)-2-(1,3-thiazol-2-yl)propyl]urea
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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-but-3-en-2-yl]-1-methyl-1-[(2S)-2-(1,3-thiazol-2-yl)propyl]urea?
The IUPAC name of 3-[(2R)-but-3-en-2-yl]-1-methyl-1-[(2S)-2-(1,3-thiazol-2-yl)propyl]urea (CID 97351061) is 3-[(2R)-but-3-en-2-yl]-1-methyl-1-[(2S)-2-(1,3-thiazol-2-yl)propyl]urea.
What is the SMILES notation for 3-[(2R)-but-3-en-2-yl]-1-methyl-1-[(2S)-2-(1,3-thiazol-2-yl)propyl]urea?
The canonical SMILES for 3-[(2R)-but-3-en-2-yl]-1-methyl-1-[(2S)-2-(1,3-thiazol-2-yl)propyl]urea is C=C[C@@H](C)NC(=O)N(C)C[C@H](C)c1nccs1.
What is the InChIKey of 3-[(2R)-but-3-en-2-yl]-1-methyl-1-[(2S)-2-(1,3-thiazol-2-yl)propyl]urea?
The InChIKey is CKQKJFAQKSQZKU-VHSXEESVSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-5-10(3)14-12(16)15(4)8-9(2)11-13-6-7-17-11/h5-7,9-10H,1,8H2,2-4H3,(H,14,16)/t9-,10+/m0/s1.
What are the key properties of 3-[(2R)-but-3-en-2-yl]-1-methyl-1-[(2S)-2-(1,3-thiazol-2-yl)propyl]urea?
3-[(2R)-but-3-en-2-yl]-1-methyl-1-[(2S)-2-(1,3-thiazol-2-yl)propyl]urea has a molecular weight of 253.37 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-but-3-en-2-yl]-1-methyl-1-[(2S)-2-(1,3-thiazol-2-yl)propyl]urea is sourced from PubChem (CID 97351061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).