1-phenyl-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea

C18H16N6OS2 — CID 25138107

IUPAC1-phenyl-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1ccccc1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIInChI=1S/C18H16N6OS2/c25-17(23-12-4-2-1-3-5-12)24-18-20-10-13(27-18)6-8-19-16-15-14(7-9-26-15)21-11-22-16/h1-5,7,9-11H,6,8H2,(H,19,21,22)(H2,20,23,24,25)
InChIKeyKLMNDRZFWQDVRL-UHFFFAOYSA-N
MW396.50 g/mol
LogP4.45
Rot. Bonds6

About 1-phenyl-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea

1-phenyl-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea (PubChem CID 25138107) has the molecular formula C18H16N6OS2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 1-phenyl-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-phenyl-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea
PubChem CID25138107
Molecular FormulaC18H16N6OS2
Molecular Weight396.50 g/mol
Exact Mass396.08
IUPAC Name1-phenyl-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1ccccc1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIInChI=1S/C18H16N6OS2/c25-17(23-12-4-2-1-3-5-12)24-18-20-10-13(27-18)6-8-19-16-15-14(7-9-26-15)21-11-22-16/h1-5,7,9-11H,6,8H2,(H,19,21,22)(H2,20,23,24,25)
InChIKeyKLMNDRZFWQDVRL-UHFFFAOYSA-N
XLogP4.45
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-phenyl-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea (CID 25138107) is 1-phenyl-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-phenyl-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-phenyl-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea is O=C(Nc1ccccc1)Nc1ncc(CCNc2ncnc3ccsc23)s1.
What is the InChIKey of 1-phenyl-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?
The InChIKey is KLMNDRZFWQDVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6OS2/c25-17(23-12-4-2-1-3-5-12)24-18-20-10-13(27-18)6-8-19-16-15-14(7-9-26-15)21-11-22-16/h1-5,7,9-11H,6,8H2,(H,19,21,22)(H2,20,23,24,25).
What are the key properties of 1-phenyl-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?
1-phenyl-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea has a molecular weight of 396.50 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 25138107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).