1-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]-3-phenylurea

C14H12N4O2S — CID 110493458

IUPAC1-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]-3-phenylurea
SMILESO=C(NCc1cc2c(=O)[nH]cnc2s1)Nc1ccccc1
InChIInChI=1S/C14H12N4O2S/c19-12-11-6-10(21-13(11)17-8-16-12)7-15-14(20)18-9-4-2-1-3-5-9/h1-6,8H,7H2,(H2,15,18,20)(H,16,17,19)
InChIKeyUCIPCTYESJHZFO-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.31
Rot. Bonds3

About 1-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]-3-phenylurea

1-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]-3-phenylurea (PubChem CID 110493458) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 1-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]-3-phenylurea
PubChem CID110493458
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name1-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]-3-phenylurea
SMILESO=C(NCc1cc2c(=O)[nH]cnc2s1)Nc1ccccc1
InChIInChI=1S/C14H12N4O2S/c19-12-11-6-10(21-13(11)17-8-16-12)7-15-14(20)18-9-4-2-1-3-5-9/h1-6,8H,7H2,(H2,15,18,20)(H,16,17,19)
InChIKeyUCIPCTYESJHZFO-UHFFFAOYSA-N
XLogP2.31
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]-3-phenylurea?
The IUPAC name of 1-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]-3-phenylurea (CID 110493458) is 1-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]-3-phenylurea.
What is the SMILES notation for 1-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]-3-phenylurea?
The canonical SMILES for 1-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]-3-phenylurea is O=C(NCc1cc2c(=O)[nH]cnc2s1)Nc1ccccc1.
What is the InChIKey of 1-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]-3-phenylurea?
The InChIKey is UCIPCTYESJHZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c19-12-11-6-10(21-13(11)17-8-16-12)7-15-14(20)18-9-4-2-1-3-5-9/h1-6,8H,7H2,(H2,15,18,20)(H,16,17,19).
What are the key properties of 1-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]-3-phenylurea?
1-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]-3-phenylurea has a molecular weight of 300.34 g/mol, XLogP of 2.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]-3-phenylurea is sourced from PubChem (CID 110493458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).