1-(1,3,4-thiadiazol-2-yl)-3-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]urea

C14H18N4O2S — CID 51952021

IUPAC1-(1,3,4-thiadiazol-2-yl)-3-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]urea
SMILESCc1cc2c(o1)CC(C)(C)C[C@@H]2NC(=O)Nc1nncs1
InChIInChI=1S/C14H18N4O2S/c1-8-4-9-10(5-14(2,3)6-11(9)20-8)16-12(19)17-13-18-15-7-21-13/h4,7,10H,5-6H2,1-3H3,(H2,16,17,18,19)/t10-/m0/s1
InChIKeyKOGGMQWGDQKSSF-JTQLQIEISA-N
MW306.39 g/mol
LogP3.27
Rot. Bonds2

About 1-(1,3,4-thiadiazol-2-yl)-3-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]urea

1-(1,3,4-thiadiazol-2-yl)-3-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]urea (PubChem CID 51952021) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 1-(1,3,4-thiadiazol-2-yl)-3-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]urea.

Molecular Properties

Compound Name1-(1,3,4-thiadiazol-2-yl)-3-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]urea
PubChem CID51952021
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name1-(1,3,4-thiadiazol-2-yl)-3-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]urea
SMILESCc1cc2c(o1)CC(C)(C)C[C@@H]2NC(=O)Nc1nncs1
InChIInChI=1S/C14H18N4O2S/c1-8-4-9-10(5-14(2,3)6-11(9)20-8)16-12(19)17-13-18-15-7-21-13/h4,7,10H,5-6H2,1-3H3,(H2,16,17,18,19)/t10-/m0/s1
InChIKeyKOGGMQWGDQKSSF-JTQLQIEISA-N
XLogP3.27
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3,4-thiadiazol-2-yl)-3-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]urea?
The IUPAC name of 1-(1,3,4-thiadiazol-2-yl)-3-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]urea (CID 51952021) is 1-(1,3,4-thiadiazol-2-yl)-3-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]urea.
What is the SMILES notation for 1-(1,3,4-thiadiazol-2-yl)-3-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]urea?
The canonical SMILES for 1-(1,3,4-thiadiazol-2-yl)-3-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]urea is Cc1cc2c(o1)CC(C)(C)C[C@@H]2NC(=O)Nc1nncs1.
What is the InChIKey of 1-(1,3,4-thiadiazol-2-yl)-3-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]urea?
The InChIKey is KOGGMQWGDQKSSF-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-8-4-9-10(5-14(2,3)6-11(9)20-8)16-12(19)17-13-18-15-7-21-13/h4,7,10H,5-6H2,1-3H3,(H2,16,17,18,19)/t10-/m0/s1.
What are the key properties of 1-(1,3,4-thiadiazol-2-yl)-3-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]urea?
1-(1,3,4-thiadiazol-2-yl)-3-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]urea has a molecular weight of 306.39 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,4-thiadiazol-2-yl)-3-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]urea is sourced from PubChem (CID 51952021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).