1-[5-(2-cyanopropan-2-yl)-1,3,4-thiadiazol-2-yl]-1-ethyl-3,3-dimethylurea

C11H17N5OS — CID 21430935

IUPAC1-[5-(2-cyanopropan-2-yl)-1,3,4-thiadiazol-2-yl]-1-ethyl-3,3-dimethylurea
SMILESCCN(C(=O)N(C)C)c1nnc(C(C)(C)C#N)s1
InChIInChI=1S/C11H17N5OS/c1-6-16(10(17)15(4)5)9-14-13-8(18-9)11(2,3)7-12/h6H2,1-5H3
InChIKeyANHCUWCDDDKOHO-UHFFFAOYSA-N
MW267.36 g/mol
LogP1.85
Rot. Bonds3

About 1-[5-(2-cyanopropan-2-yl)-1,3,4-thiadiazol-2-yl]-1-ethyl-3,3-dimethylurea

1-[5-(2-cyanopropan-2-yl)-1,3,4-thiadiazol-2-yl]-1-ethyl-3,3-dimethylurea (PubChem CID 21430935) has the molecular formula C11H17N5OS and a molecular weight of 267.36 g/mol. Its IUPAC name is 1-[5-(2-cyanopropan-2-yl)-1,3,4-thiadiazol-2-yl]-1-ethyl-3,3-dimethylurea.

Molecular Properties

Compound Name1-[5-(2-cyanopropan-2-yl)-1,3,4-thiadiazol-2-yl]-1-ethyl-3,3-dimethylurea
PubChem CID21430935
Molecular FormulaC11H17N5OS
Molecular Weight267.36 g/mol
Exact Mass267.12
IUPAC Name1-[5-(2-cyanopropan-2-yl)-1,3,4-thiadiazol-2-yl]-1-ethyl-3,3-dimethylurea
SMILESCCN(C(=O)N(C)C)c1nnc(C(C)(C)C#N)s1
InChIInChI=1S/C11H17N5OS/c1-6-16(10(17)15(4)5)9-14-13-8(18-9)11(2,3)7-12/h6H2,1-5H3
InChIKeyANHCUWCDDDKOHO-UHFFFAOYSA-N
XLogP1.85
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-cyanopropan-2-yl)-1,3,4-thiadiazol-2-yl]-1-ethyl-3,3-dimethylurea?
The IUPAC name of 1-[5-(2-cyanopropan-2-yl)-1,3,4-thiadiazol-2-yl]-1-ethyl-3,3-dimethylurea (CID 21430935) is 1-[5-(2-cyanopropan-2-yl)-1,3,4-thiadiazol-2-yl]-1-ethyl-3,3-dimethylurea.
What is the SMILES notation for 1-[5-(2-cyanopropan-2-yl)-1,3,4-thiadiazol-2-yl]-1-ethyl-3,3-dimethylurea?
The canonical SMILES for 1-[5-(2-cyanopropan-2-yl)-1,3,4-thiadiazol-2-yl]-1-ethyl-3,3-dimethylurea is CCN(C(=O)N(C)C)c1nnc(C(C)(C)C#N)s1.
What is the InChIKey of 1-[5-(2-cyanopropan-2-yl)-1,3,4-thiadiazol-2-yl]-1-ethyl-3,3-dimethylurea?
The InChIKey is ANHCUWCDDDKOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5OS/c1-6-16(10(17)15(4)5)9-14-13-8(18-9)11(2,3)7-12/h6H2,1-5H3.
What are the key properties of 1-[5-(2-cyanopropan-2-yl)-1,3,4-thiadiazol-2-yl]-1-ethyl-3,3-dimethylurea?
1-[5-(2-cyanopropan-2-yl)-1,3,4-thiadiazol-2-yl]-1-ethyl-3,3-dimethylurea has a molecular weight of 267.36 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-cyanopropan-2-yl)-1,3,4-thiadiazol-2-yl]-1-ethyl-3,3-dimethylurea is sourced from PubChem (CID 21430935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).