1-[[(1R,2S)-2-cyclohexylcyclopropyl]methyl]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea

C15H24N4OS — CID 138049657

IUPAC1-[[(1R,2S)-2-cyclohexylcyclopropyl]methyl]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea
SMILESCc1nnc(CNC(=O)NC[C@@H]2C[C@H]2C2CCCCC2)s1
InChIInChI=1S/C15H24N4OS/c1-10-18-19-14(21-10)9-17-15(20)16-8-12-7-13(12)11-5-3-2-4-6-11/h11-13H,2-9H2,1H3,(H2,16,17,20)/t12-,13-/m0/s1
InChIKeySQKZOHMPKHBHTB-STQMWFEESA-N
MW308.45 g/mol
LogP2.86
Rot. Bonds5

About 1-[[(1R,2S)-2-cyclohexylcyclopropyl]methyl]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea

1-[[(1R,2S)-2-cyclohexylcyclopropyl]methyl]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea (PubChem CID 138049657) has the molecular formula C15H24N4OS and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-[[(1R,2S)-2-cyclohexylcyclopropyl]methyl]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[[(1R,2S)-2-cyclohexylcyclopropyl]methyl]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea
PubChem CID138049657
Molecular FormulaC15H24N4OS
Molecular Weight308.45 g/mol
Exact Mass308.17
IUPAC Name1-[[(1R,2S)-2-cyclohexylcyclopropyl]methyl]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea
SMILESCc1nnc(CNC(=O)NC[C@@H]2C[C@H]2C2CCCCC2)s1
InChIInChI=1S/C15H24N4OS/c1-10-18-19-14(21-10)9-17-15(20)16-8-12-7-13(12)11-5-3-2-4-6-11/h11-13H,2-9H2,1H3,(H2,16,17,20)/t12-,13-/m0/s1
InChIKeySQKZOHMPKHBHTB-STQMWFEESA-N
XLogP2.86
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2S)-2-cyclohexylcyclopropyl]methyl]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea?
The IUPAC name of 1-[[(1R,2S)-2-cyclohexylcyclopropyl]methyl]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea (CID 138049657) is 1-[[(1R,2S)-2-cyclohexylcyclopropyl]methyl]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea.
What is the SMILES notation for 1-[[(1R,2S)-2-cyclohexylcyclopropyl]methyl]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea?
The canonical SMILES for 1-[[(1R,2S)-2-cyclohexylcyclopropyl]methyl]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea is Cc1nnc(CNC(=O)NC[C@@H]2C[C@H]2C2CCCCC2)s1.
What is the InChIKey of 1-[[(1R,2S)-2-cyclohexylcyclopropyl]methyl]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea?
The InChIKey is SQKZOHMPKHBHTB-STQMWFEESA-N. The full InChI is InChI=1S/C15H24N4OS/c1-10-18-19-14(21-10)9-17-15(20)16-8-12-7-13(12)11-5-3-2-4-6-11/h11-13H,2-9H2,1H3,(H2,16,17,20)/t12-,13-/m0/s1.
What are the key properties of 1-[[(1R,2S)-2-cyclohexylcyclopropyl]methyl]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea?
1-[[(1R,2S)-2-cyclohexylcyclopropyl]methyl]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea has a molecular weight of 308.45 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2S)-2-cyclohexylcyclopropyl]methyl]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea is sourced from PubChem (CID 138049657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).