1-[(1S)-1-cyclopropylethyl]-3-[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]urea

C13H17N5OS — CID 178134749

IUPAC1-[(1S)-1-cyclopropylethyl]-3-[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]urea
SMILESC[C@H](NC(=O)Nc1csc(-c2ccn(C)n2)n1)C1CC1
InChIInChI=1S/C13H17N5OS/c1-8(9-3-4-9)14-13(19)16-11-7-20-12(15-11)10-5-6-18(2)17-10/h5-9H,3-4H2,1-2H3,(H2,14,16,19)/t8-/m0/s1
InChIKeyQERYMELMLOPWFL-QMMMGPOBSA-N
MW291.38 g/mol
LogP2.46
Rot. Bonds4

About 1-[(1S)-1-cyclopropylethyl]-3-[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]urea

1-[(1S)-1-cyclopropylethyl]-3-[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]urea (PubChem CID 178134749) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-[(1S)-1-cyclopropylethyl]-3-[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]urea.

Molecular Properties

Compound Name1-[(1S)-1-cyclopropylethyl]-3-[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]urea
PubChem CID178134749
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name1-[(1S)-1-cyclopropylethyl]-3-[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]urea
SMILESC[C@H](NC(=O)Nc1csc(-c2ccn(C)n2)n1)C1CC1
InChIInChI=1S/C13H17N5OS/c1-8(9-3-4-9)14-13(19)16-11-7-20-12(15-11)10-5-6-18(2)17-10/h5-9H,3-4H2,1-2H3,(H2,14,16,19)/t8-/m0/s1
InChIKeyQERYMELMLOPWFL-QMMMGPOBSA-N
XLogP2.46
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyclopropylethyl]-3-[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]urea?
The IUPAC name of 1-[(1S)-1-cyclopropylethyl]-3-[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]urea (CID 178134749) is 1-[(1S)-1-cyclopropylethyl]-3-[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]urea.
What is the SMILES notation for 1-[(1S)-1-cyclopropylethyl]-3-[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]urea?
The canonical SMILES for 1-[(1S)-1-cyclopropylethyl]-3-[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]urea is C[C@H](NC(=O)Nc1csc(-c2ccn(C)n2)n1)C1CC1.
What is the InChIKey of 1-[(1S)-1-cyclopropylethyl]-3-[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]urea?
The InChIKey is QERYMELMLOPWFL-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-8(9-3-4-9)14-13(19)16-11-7-20-12(15-11)10-5-6-18(2)17-10/h5-9H,3-4H2,1-2H3,(H2,14,16,19)/t8-/m0/s1.
What are the key properties of 1-[(1S)-1-cyclopropylethyl]-3-[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]urea?
1-[(1S)-1-cyclopropylethyl]-3-[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]urea has a molecular weight of 291.38 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-cyclopropylethyl]-3-[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]urea is sourced from PubChem (CID 178134749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).