1-(5-propan-2-yl-1,3-thiazol-2-yl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea

C15H19N3O2S — CID 164636843

IUPAC1-(5-propan-2-yl-1,3-thiazol-2-yl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
SMILESCC(C)c1cnc(NC(=O)N[C@H]2CCCc3occc32)s1
InChIInChI=1S/C15H19N3O2S/c1-9(2)13-8-16-15(21-13)18-14(19)17-11-4-3-5-12-10(11)6-7-20-12/h6-9,11H,3-5H2,1-2H3,(H2,16,17,18,19)/t11-/m0/s1
InChIKeySIAUEXVPPYIFNQ-NSHDSACASA-N
MW305.40 g/mol
LogP4.06
Rot. Bonds3

About 1-(5-propan-2-yl-1,3-thiazol-2-yl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea

1-(5-propan-2-yl-1,3-thiazol-2-yl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea (PubChem CID 164636843) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-(5-propan-2-yl-1,3-thiazol-2-yl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea.

Molecular Properties

Compound Name1-(5-propan-2-yl-1,3-thiazol-2-yl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
PubChem CID164636843
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name1-(5-propan-2-yl-1,3-thiazol-2-yl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
SMILESCC(C)c1cnc(NC(=O)N[C@H]2CCCc3occc32)s1
InChIInChI=1S/C15H19N3O2S/c1-9(2)13-8-16-15(21-13)18-14(19)17-11-4-3-5-12-10(11)6-7-20-12/h6-9,11H,3-5H2,1-2H3,(H2,16,17,18,19)/t11-/m0/s1
InChIKeySIAUEXVPPYIFNQ-NSHDSACASA-N
XLogP4.06
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-propan-2-yl-1,3-thiazol-2-yl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea?
The IUPAC name of 1-(5-propan-2-yl-1,3-thiazol-2-yl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea (CID 164636843) is 1-(5-propan-2-yl-1,3-thiazol-2-yl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea.
What is the SMILES notation for 1-(5-propan-2-yl-1,3-thiazol-2-yl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea?
The canonical SMILES for 1-(5-propan-2-yl-1,3-thiazol-2-yl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea is CC(C)c1cnc(NC(=O)N[C@H]2CCCc3occc32)s1.
What is the InChIKey of 1-(5-propan-2-yl-1,3-thiazol-2-yl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea?
The InChIKey is SIAUEXVPPYIFNQ-NSHDSACASA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-9(2)13-8-16-15(21-13)18-14(19)17-11-4-3-5-12-10(11)6-7-20-12/h6-9,11H,3-5H2,1-2H3,(H2,16,17,18,19)/t11-/m0/s1.
What are the key properties of 1-(5-propan-2-yl-1,3-thiazol-2-yl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea?
1-(5-propan-2-yl-1,3-thiazol-2-yl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea has a molecular weight of 305.40 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-propan-2-yl-1,3-thiazol-2-yl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea is sourced from PubChem (CID 164636843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).