1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea

C14H20F2N4OS — CID 164641573

IUPAC1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea
SMILESO=C(Nc1nnc(C(F)F)s1)N[C@H]1CCCC12CCCCC2
InChIInChI=1S/C14H20F2N4OS/c15-10(16)11-19-20-13(22-11)18-12(21)17-9-5-4-8-14(9)6-2-1-3-7-14/h9-10H,1-8H2,(H2,17,18,20,21)/t9-/m0/s1
InChIKeyVKYDHYYHFQBLOS-VIFPVBQESA-N
MW330.40 g/mol
LogP4.10
Rot. Bonds3

About 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea

1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea (PubChem CID 164641573) has the molecular formula C14H20F2N4OS and a molecular weight of 330.40 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea
PubChem CID164641573
Molecular FormulaC14H20F2N4OS
Molecular Weight330.40 g/mol
Exact Mass330.13
IUPAC Name1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea
SMILESO=C(Nc1nnc(C(F)F)s1)N[C@H]1CCCC12CCCCC2
InChIInChI=1S/C14H20F2N4OS/c15-10(16)11-19-20-13(22-11)18-12(21)17-9-5-4-8-14(9)6-2-1-3-7-14/h9-10H,1-8H2,(H2,17,18,20,21)/t9-/m0/s1
InChIKeyVKYDHYYHFQBLOS-VIFPVBQESA-N
XLogP4.10
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea?
The IUPAC name of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea (CID 164641573) is 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea.
What is the SMILES notation for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea?
The canonical SMILES for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea is O=C(Nc1nnc(C(F)F)s1)N[C@H]1CCCC12CCCCC2.
What is the InChIKey of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea?
The InChIKey is VKYDHYYHFQBLOS-VIFPVBQESA-N. The full InChI is InChI=1S/C14H20F2N4OS/c15-10(16)11-19-20-13(22-11)18-12(21)17-9-5-4-8-14(9)6-2-1-3-7-14/h9-10H,1-8H2,(H2,17,18,20,21)/t9-/m0/s1.
What are the key properties of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea?
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea has a molecular weight of 330.40 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea is sourced from PubChem (CID 164641573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).