1-[(1S)-2,2-dimethylcyclopropyl]-3-[5-(oxan-4-yl)-1,3-thiazol-2-yl]urea

C14H21N3O2S — CID 128789968

IUPAC1-[(1S)-2,2-dimethylcyclopropyl]-3-[5-(oxan-4-yl)-1,3-thiazol-2-yl]urea
SMILESCC1(C)C[C@@H]1NC(=O)Nc1ncc(C2CCOCC2)s1
InChIInChI=1S/C14H21N3O2S/c1-14(2)7-11(14)16-12(18)17-13-15-8-10(20-13)9-3-5-19-6-4-9/h8-9,11H,3-7H2,1-2H3,(H2,15,16,17,18)/t11-/m0/s1
InChIKeyPPKOFAXOHZGTNY-NSHDSACASA-N
MW295.41 g/mol
LogP2.96
Rot. Bonds3

About 1-[(1S)-2,2-dimethylcyclopropyl]-3-[5-(oxan-4-yl)-1,3-thiazol-2-yl]urea

1-[(1S)-2,2-dimethylcyclopropyl]-3-[5-(oxan-4-yl)-1,3-thiazol-2-yl]urea (PubChem CID 128789968) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-[(1S)-2,2-dimethylcyclopropyl]-3-[5-(oxan-4-yl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(1S)-2,2-dimethylcyclopropyl]-3-[5-(oxan-4-yl)-1,3-thiazol-2-yl]urea
PubChem CID128789968
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name1-[(1S)-2,2-dimethylcyclopropyl]-3-[5-(oxan-4-yl)-1,3-thiazol-2-yl]urea
SMILESCC1(C)C[C@@H]1NC(=O)Nc1ncc(C2CCOCC2)s1
InChIInChI=1S/C14H21N3O2S/c1-14(2)7-11(14)16-12(18)17-13-15-8-10(20-13)9-3-5-19-6-4-9/h8-9,11H,3-7H2,1-2H3,(H2,15,16,17,18)/t11-/m0/s1
InChIKeyPPKOFAXOHZGTNY-NSHDSACASA-N
XLogP2.96
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2-dimethylcyclopropyl]-3-[5-(oxan-4-yl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[(1S)-2,2-dimethylcyclopropyl]-3-[5-(oxan-4-yl)-1,3-thiazol-2-yl]urea (CID 128789968) is 1-[(1S)-2,2-dimethylcyclopropyl]-3-[5-(oxan-4-yl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[(1S)-2,2-dimethylcyclopropyl]-3-[5-(oxan-4-yl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[(1S)-2,2-dimethylcyclopropyl]-3-[5-(oxan-4-yl)-1,3-thiazol-2-yl]urea is CC1(C)C[C@@H]1NC(=O)Nc1ncc(C2CCOCC2)s1.
What is the InChIKey of 1-[(1S)-2,2-dimethylcyclopropyl]-3-[5-(oxan-4-yl)-1,3-thiazol-2-yl]urea?
The InChIKey is PPKOFAXOHZGTNY-NSHDSACASA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-14(2)7-11(14)16-12(18)17-13-15-8-10(20-13)9-3-5-19-6-4-9/h8-9,11H,3-7H2,1-2H3,(H2,15,16,17,18)/t11-/m0/s1.
What are the key properties of 1-[(1S)-2,2-dimethylcyclopropyl]-3-[5-(oxan-4-yl)-1,3-thiazol-2-yl]urea?
1-[(1S)-2,2-dimethylcyclopropyl]-3-[5-(oxan-4-yl)-1,3-thiazol-2-yl]urea has a molecular weight of 295.41 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2,2-dimethylcyclopropyl]-3-[5-(oxan-4-yl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 128789968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).