1-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-(oxan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea

C16H27N3O2S — CID 68621859

IUPAC1-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-(oxan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea
SMILESC[C@H](NC(=O)N=c1sccn1CC1CCCCO1)C(C)(C)C
InChIInChI=1S/C16H27N3O2S/c1-12(16(2,3)4)17-14(20)18-15-19(8-10-22-15)11-13-7-5-6-9-21-13/h8,10,12-13H,5-7,9,11H2,1-4H3,(H,17,20)/t12-,13?/m0/s1
InChIKeyXUZNQTYAIWYJHS-UEWDXFNNSA-N
MW325.48 g/mol
LogP3.16
Rot. Bonds3

About 1-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-(oxan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea

1-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-(oxan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea (PubChem CID 68621859) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-(oxan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea.

Molecular Properties

Compound Name1-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-(oxan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea
PubChem CID68621859
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Name1-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-(oxan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea
SMILESC[C@H](NC(=O)N=c1sccn1CC1CCCCO1)C(C)(C)C
InChIInChI=1S/C16H27N3O2S/c1-12(16(2,3)4)17-14(20)18-15-19(8-10-22-15)11-13-7-5-6-9-21-13/h8,10,12-13H,5-7,9,11H2,1-4H3,(H,17,20)/t12-,13?/m0/s1
InChIKeyXUZNQTYAIWYJHS-UEWDXFNNSA-N
XLogP3.16
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-(oxan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea?
The IUPAC name of 1-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-(oxan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea (CID 68621859) is 1-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-(oxan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea.
What is the SMILES notation for 1-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-(oxan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea?
The canonical SMILES for 1-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-(oxan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea is C[C@H](NC(=O)N=c1sccn1CC1CCCCO1)C(C)(C)C.
What is the InChIKey of 1-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-(oxan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea?
The InChIKey is XUZNQTYAIWYJHS-UEWDXFNNSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-12(16(2,3)4)17-14(20)18-15-19(8-10-22-15)11-13-7-5-6-9-21-13/h8,10,12-13H,5-7,9,11H2,1-4H3,(H,17,20)/t12-,13?/m0/s1.
What are the key properties of 1-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-(oxan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea?
1-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-(oxan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea has a molecular weight of 325.48 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3,3-dimethylbutan-2-yl]-3-[3-(oxan-2-ylmethyl)-1,3-thiazol-2-ylidene]urea is sourced from PubChem (CID 68621859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).