1-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-ylidene]-3-(1-hydroxy-4-methylpentan-2-yl)urea

C18H32N4O3S — CID 66698268

IUPAC1-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-ylidene]-3-(1-hydroxy-4-methylpentan-2-yl)urea
SMILESCC(C)CC(CO)NC(=O)N=c1sc(C(C)(C)C)nn1C[C@H]1CCCO1
InChIInChI=1S/C18H32N4O3S/c1-12(2)9-13(11-23)19-16(24)20-17-22(10-14-7-6-8-25-14)21-15(26-17)18(3,4)5/h12-14,23H,6-11H2,1-5H3,(H,19,24)/t13?,14-/m1/s1
InChIKeySCXNFAXSYOWBEB-ARLHGKGLSA-N
MW384.55 g/mol
LogP2.44
Rot. Bonds6

About 1-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-ylidene]-3-(1-hydroxy-4-methylpentan-2-yl)urea

1-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-ylidene]-3-(1-hydroxy-4-methylpentan-2-yl)urea (PubChem CID 66698268) has the molecular formula C18H32N4O3S and a molecular weight of 384.55 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-ylidene]-3-(1-hydroxy-4-methylpentan-2-yl)urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-ylidene]-3-(1-hydroxy-4-methylpentan-2-yl)urea
PubChem CID66698268
Molecular FormulaC18H32N4O3S
Molecular Weight384.55 g/mol
Exact Mass384.22
IUPAC Name1-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-ylidene]-3-(1-hydroxy-4-methylpentan-2-yl)urea
SMILESCC(C)CC(CO)NC(=O)N=c1sc(C(C)(C)C)nn1C[C@H]1CCCO1
InChIInChI=1S/C18H32N4O3S/c1-12(2)9-13(11-23)19-16(24)20-17-22(10-14-7-6-8-25-14)21-15(26-17)18(3,4)5/h12-14,23H,6-11H2,1-5H3,(H,19,24)/t13?,14-/m1/s1
InChIKeySCXNFAXSYOWBEB-ARLHGKGLSA-N
XLogP2.44
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-ylidene]-3-(1-hydroxy-4-methylpentan-2-yl)urea?
The IUPAC name of 1-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-ylidene]-3-(1-hydroxy-4-methylpentan-2-yl)urea (CID 66698268) is 1-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-ylidene]-3-(1-hydroxy-4-methylpentan-2-yl)urea.
What is the SMILES notation for 1-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-ylidene]-3-(1-hydroxy-4-methylpentan-2-yl)urea?
The canonical SMILES for 1-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-ylidene]-3-(1-hydroxy-4-methylpentan-2-yl)urea is CC(C)CC(CO)NC(=O)N=c1sc(C(C)(C)C)nn1C[C@H]1CCCO1.
What is the InChIKey of 1-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-ylidene]-3-(1-hydroxy-4-methylpentan-2-yl)urea?
The InChIKey is SCXNFAXSYOWBEB-ARLHGKGLSA-N. The full InChI is InChI=1S/C18H32N4O3S/c1-12(2)9-13(11-23)19-16(24)20-17-22(10-14-7-6-8-25-14)21-15(26-17)18(3,4)5/h12-14,23H,6-11H2,1-5H3,(H,19,24)/t13?,14-/m1/s1.
What are the key properties of 1-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-ylidene]-3-(1-hydroxy-4-methylpentan-2-yl)urea?
1-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-ylidene]-3-(1-hydroxy-4-methylpentan-2-yl)urea has a molecular weight of 384.55 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-ylidene]-3-(1-hydroxy-4-methylpentan-2-yl)urea is sourced from PubChem (CID 66698268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).