1-[5-(1-methylimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-3-[(1R)-1-phenylethyl]urea

C15H16N6OS — CID 97089020

IUPAC1-[5-(1-methylimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-3-[(1R)-1-phenylethyl]urea
SMILESC[C@@H](NC(=O)Nc1nnc(-c2nccn2C)s1)c1ccccc1
InChIInChI=1S/C15H16N6OS/c1-10(11-6-4-3-5-7-11)17-14(22)18-15-20-19-13(23-15)12-16-8-9-21(12)2/h3-10H,1-2H3,(H2,17,18,20,22)/t10-/m1/s1
InChIKeyLKYBUUCUQPGICI-SNVBAGLBSA-N
MW328.40 g/mol
LogP2.82
Rot. Bonds4

About 1-[5-(1-methylimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-3-[(1R)-1-phenylethyl]urea

1-[5-(1-methylimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-3-[(1R)-1-phenylethyl]urea (PubChem CID 97089020) has the molecular formula C15H16N6OS and a molecular weight of 328.40 g/mol. Its IUPAC name is 1-[5-(1-methylimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-3-[(1R)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[5-(1-methylimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-3-[(1R)-1-phenylethyl]urea
PubChem CID97089020
Molecular FormulaC15H16N6OS
Molecular Weight328.40 g/mol
Exact Mass328.11
IUPAC Name1-[5-(1-methylimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-3-[(1R)-1-phenylethyl]urea
SMILESC[C@@H](NC(=O)Nc1nnc(-c2nccn2C)s1)c1ccccc1
InChIInChI=1S/C15H16N6OS/c1-10(11-6-4-3-5-7-11)17-14(22)18-15-20-19-13(23-15)12-16-8-9-21(12)2/h3-10H,1-2H3,(H2,17,18,20,22)/t10-/m1/s1
InChIKeyLKYBUUCUQPGICI-SNVBAGLBSA-N
XLogP2.82
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-methylimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-3-[(1R)-1-phenylethyl]urea?
The IUPAC name of 1-[5-(1-methylimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-3-[(1R)-1-phenylethyl]urea (CID 97089020) is 1-[5-(1-methylimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-3-[(1R)-1-phenylethyl]urea.
What is the SMILES notation for 1-[5-(1-methylimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-3-[(1R)-1-phenylethyl]urea?
The canonical SMILES for 1-[5-(1-methylimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-3-[(1R)-1-phenylethyl]urea is C[C@@H](NC(=O)Nc1nnc(-c2nccn2C)s1)c1ccccc1.
What is the InChIKey of 1-[5-(1-methylimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-3-[(1R)-1-phenylethyl]urea?
The InChIKey is LKYBUUCUQPGICI-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H16N6OS/c1-10(11-6-4-3-5-7-11)17-14(22)18-15-20-19-13(23-15)12-16-8-9-21(12)2/h3-10H,1-2H3,(H2,17,18,20,22)/t10-/m1/s1.
What are the key properties of 1-[5-(1-methylimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-3-[(1R)-1-phenylethyl]urea?
1-[5-(1-methylimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-3-[(1R)-1-phenylethyl]urea has a molecular weight of 328.40 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-methylimidazol-2-yl)-1,3,4-thiadiazol-2-yl]-3-[(1R)-1-phenylethyl]urea is sourced from PubChem (CID 97089020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).