1-[2-(diethylamino)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

C10H16F3N5OS — CID 60562951

IUPAC1-[2-(diethylamino)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCCN(CC)CCNC(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C10H16F3N5OS/c1-3-18(4-2)6-5-14-8(19)15-9-17-16-7(20-9)10(11,12)13/h3-6H2,1-2H3,(H2,14,15,17,19)
InChIKeyAOPJCQJYGALPFE-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.02
Rot. Bonds6

About 1-[2-(diethylamino)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

1-[2-(diethylamino)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 60562951) has the molecular formula C10H16F3N5OS and a molecular weight of 311.33 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID60562951
Molecular FormulaC10H16F3N5OS
Molecular Weight311.33 g/mol
Exact Mass311.10
IUPAC Name1-[2-(diethylamino)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCCN(CC)CCNC(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C10H16F3N5OS/c1-3-18(4-2)6-5-14-8(19)15-9-17-16-7(20-9)10(11,12)13/h3-6H2,1-2H3,(H2,14,15,17,19)
InChIKeyAOPJCQJYGALPFE-UHFFFAOYSA-N
XLogP2.02
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[2-(diethylamino)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 60562951) is 1-[2-(diethylamino)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is CCN(CC)CCNC(=O)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is AOPJCQJYGALPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N5OS/c1-3-18(4-2)6-5-14-8(19)15-9-17-16-7(20-9)10(11,12)13/h3-6H2,1-2H3,(H2,14,15,17,19).
What are the key properties of 1-[2-(diethylamino)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-[2-(diethylamino)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 311.33 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 60562951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).