1-[(2R,6R)-2,6-dimethylcyclohexyl]-3-(1,3,4-thiadiazol-2-yl)urea

C11H18N4OS — CID 95772253

IUPAC1-[(2R,6R)-2,6-dimethylcyclohexyl]-3-(1,3,4-thiadiazol-2-yl)urea
SMILESC[C@@H]1CCC[C@@H](C)C1NC(=O)Nc1nncs1
InChIInChI=1S/C11H18N4OS/c1-7-4-3-5-8(2)9(7)13-10(16)14-11-15-12-6-17-11/h6-9H,3-5H2,1-2H3,(H2,13,14,15,16)/t7-,8-/m1/s1
InChIKeyRXWOXOCINSZTDU-HTQZYQBOSA-N
MW254.36 g/mol
LogP2.48
Rot. Bonds2

About 1-[(2R,6R)-2,6-dimethylcyclohexyl]-3-(1,3,4-thiadiazol-2-yl)urea

1-[(2R,6R)-2,6-dimethylcyclohexyl]-3-(1,3,4-thiadiazol-2-yl)urea (PubChem CID 95772253) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is 1-[(2R,6R)-2,6-dimethylcyclohexyl]-3-(1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(2R,6R)-2,6-dimethylcyclohexyl]-3-(1,3,4-thiadiazol-2-yl)urea
PubChem CID95772253
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC Name1-[(2R,6R)-2,6-dimethylcyclohexyl]-3-(1,3,4-thiadiazol-2-yl)urea
SMILESC[C@@H]1CCC[C@@H](C)C1NC(=O)Nc1nncs1
InChIInChI=1S/C11H18N4OS/c1-7-4-3-5-8(2)9(7)13-10(16)14-11-15-12-6-17-11/h6-9H,3-5H2,1-2H3,(H2,13,14,15,16)/t7-,8-/m1/s1
InChIKeyRXWOXOCINSZTDU-HTQZYQBOSA-N
XLogP2.48
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6R)-2,6-dimethylcyclohexyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[(2R,6R)-2,6-dimethylcyclohexyl]-3-(1,3,4-thiadiazol-2-yl)urea (CID 95772253) is 1-[(2R,6R)-2,6-dimethylcyclohexyl]-3-(1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[(2R,6R)-2,6-dimethylcyclohexyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[(2R,6R)-2,6-dimethylcyclohexyl]-3-(1,3,4-thiadiazol-2-yl)urea is C[C@@H]1CCC[C@@H](C)C1NC(=O)Nc1nncs1.
What is the InChIKey of 1-[(2R,6R)-2,6-dimethylcyclohexyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The InChIKey is RXWOXOCINSZTDU-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H18N4OS/c1-7-4-3-5-8(2)9(7)13-10(16)14-11-15-12-6-17-11/h6-9H,3-5H2,1-2H3,(H2,13,14,15,16)/t7-,8-/m1/s1.
What are the key properties of 1-[(2R,6R)-2,6-dimethylcyclohexyl]-3-(1,3,4-thiadiazol-2-yl)urea?
1-[(2R,6R)-2,6-dimethylcyclohexyl]-3-(1,3,4-thiadiazol-2-yl)urea has a molecular weight of 254.36 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6R)-2,6-dimethylcyclohexyl]-3-(1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 95772253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).