methyl N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate

C9H10F6N4O2S2 — CID 1208082

IUPACmethyl N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate
SMILESCCSc1nnc(NC(NC(=O)OC)(C(F)(F)F)C(F)(F)F)s1
InChIInChI=1S/C9H10F6N4O2S2/c1-3-22-6-19-18-4(23-6)16-7(8(10,11)12,9(13,14)15)17-5(20)21-2/h3H2,1-2H3,(H,16,18)(H,17,20)
InChIKeyRXDHSFVBGCVQCZ-UHFFFAOYSA-N
MW384.33 g/mol
LogP3.24
Rot. Bonds5

About methyl N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate

methyl N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate (PubChem CID 1208082) has the molecular formula C9H10F6N4O2S2 and a molecular weight of 384.33 g/mol. Its IUPAC name is methyl N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate
PubChem CID1208082
Molecular FormulaC9H10F6N4O2S2
Molecular Weight384.33 g/mol
Exact Mass384.01
IUPAC Namemethyl N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate
SMILESCCSc1nnc(NC(NC(=O)OC)(C(F)(F)F)C(F)(F)F)s1
InChIInChI=1S/C9H10F6N4O2S2/c1-3-22-6-19-18-4(23-6)16-7(8(10,11)12,9(13,14)15)17-5(20)21-2/h3H2,1-2H3,(H,16,18)(H,17,20)
InChIKeyRXDHSFVBGCVQCZ-UHFFFAOYSA-N
XLogP3.24
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate?
The IUPAC name of methyl N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate (CID 1208082) is methyl N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate?
The canonical SMILES for methyl N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate is CCSc1nnc(NC(NC(=O)OC)(C(F)(F)F)C(F)(F)F)s1.
What is the InChIKey of methyl N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate?
The InChIKey is RXDHSFVBGCVQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F6N4O2S2/c1-3-22-6-19-18-4(23-6)16-7(8(10,11)12,9(13,14)15)17-5(20)21-2/h3H2,1-2H3,(H,16,18)(H,17,20).
What are the key properties of methyl N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate?
methyl N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate has a molecular weight of 384.33 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate is sourced from PubChem (CID 1208082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).