1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea

C13H20N6OS — CID 164635338

IUPAC1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
SMILESCC(C)Cc1nnc(NC(=O)N[C@@H](C)c2cnn(C)c2)s1
InChIInChI=1S/C13H20N6OS/c1-8(2)5-11-17-18-13(21-11)16-12(20)15-9(3)10-6-14-19(4)7-10/h6-9H,5H2,1-4H3,(H2,15,16,18,20)/t9-/m0/s1
InChIKeyMACBBVBMABXJQT-VIFPVBQESA-N
MW308.41 g/mol
LogP2.35
Rot. Bonds5

About 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea

1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea (PubChem CID 164635338) has the molecular formula C13H20N6OS and a molecular weight of 308.41 g/mol. Its IUPAC name is 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
PubChem CID164635338
Molecular FormulaC13H20N6OS
Molecular Weight308.41 g/mol
Exact Mass308.14
IUPAC Name1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
SMILESCC(C)Cc1nnc(NC(=O)N[C@@H](C)c2cnn(C)c2)s1
InChIInChI=1S/C13H20N6OS/c1-8(2)5-11-17-18-13(21-11)16-12(20)15-9(3)10-6-14-19(4)7-10/h6-9H,5H2,1-4H3,(H2,15,16,18,20)/t9-/m0/s1
InChIKeyMACBBVBMABXJQT-VIFPVBQESA-N
XLogP2.35
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea (CID 164635338) is 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea is CC(C)Cc1nnc(NC(=O)N[C@@H](C)c2cnn(C)c2)s1.
What is the InChIKey of 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea?
The InChIKey is MACBBVBMABXJQT-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20N6OS/c1-8(2)5-11-17-18-13(21-11)16-12(20)15-9(3)10-6-14-19(4)7-10/h6-9H,5H2,1-4H3,(H2,15,16,18,20)/t9-/m0/s1.
What are the key properties of 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea?
1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea has a molecular weight of 308.41 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 164635338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).