1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(furan-2-ylmethyl)urea

C16H25N5O2S — CID 22510788

IUPAC1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(furan-2-ylmethyl)urea
SMILESCC(C)CN(CC(C)C)c1nnc(NC(=O)NCc2ccco2)s1
InChIInChI=1S/C16H25N5O2S/c1-11(2)9-21(10-12(3)4)16-20-19-15(24-16)18-14(22)17-8-13-6-5-7-23-13/h5-7,11-12H,8-10H2,1-4H3,(H2,17,18,19,22)
InChIKeyHNXSUFBUKCSHEE-UHFFFAOYSA-N
MW351.48 g/mol
LogP3.57
Rot. Bonds8

About 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(furan-2-ylmethyl)urea

1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(furan-2-ylmethyl)urea (PubChem CID 22510788) has the molecular formula C16H25N5O2S and a molecular weight of 351.48 g/mol. Its IUPAC name is 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(furan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(furan-2-ylmethyl)urea
PubChem CID22510788
Molecular FormulaC16H25N5O2S
Molecular Weight351.48 g/mol
Exact Mass351.17
IUPAC Name1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(furan-2-ylmethyl)urea
SMILESCC(C)CN(CC(C)C)c1nnc(NC(=O)NCc2ccco2)s1
InChIInChI=1S/C16H25N5O2S/c1-11(2)9-21(10-12(3)4)16-20-19-15(24-16)18-14(22)17-8-13-6-5-7-23-13/h5-7,11-12H,8-10H2,1-4H3,(H2,17,18,19,22)
InChIKeyHNXSUFBUKCSHEE-UHFFFAOYSA-N
XLogP3.57
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(furan-2-ylmethyl)urea?
The IUPAC name of 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(furan-2-ylmethyl)urea (CID 22510788) is 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(furan-2-ylmethyl)urea.
What is the SMILES notation for 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(furan-2-ylmethyl)urea?
The canonical SMILES for 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(furan-2-ylmethyl)urea is CC(C)CN(CC(C)C)c1nnc(NC(=O)NCc2ccco2)s1.
What is the InChIKey of 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(furan-2-ylmethyl)urea?
The InChIKey is HNXSUFBUKCSHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2S/c1-11(2)9-21(10-12(3)4)16-20-19-15(24-16)18-14(22)17-8-13-6-5-7-23-13/h5-7,11-12H,8-10H2,1-4H3,(H2,17,18,19,22).
What are the key properties of 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(furan-2-ylmethyl)urea?
1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(furan-2-ylmethyl)urea has a molecular weight of 351.48 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(furan-2-ylmethyl)urea is sourced from PubChem (CID 22510788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).