1-(3-bromophenyl)-3-[4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]urea

C19H14BrN5OS — CID 122193764

IUPAC1-(3-bromophenyl)-3-[4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]urea
SMILESO=C(Nc1ccc(Nc2ncnc3sccc23)cc1)Nc1cccc(Br)c1
InChIInChI=1S/C19H14BrN5OS/c20-12-2-1-3-15(10-12)25-19(26)24-14-6-4-13(5-7-14)23-17-16-8-9-27-18(16)22-11-21-17/h1-11H,(H,21,22,23)(H2,24,25,26)
InChIKeyBGHFCXDUPAVIJR-UHFFFAOYSA-N
MW440.33 g/mol
LogP5.84
Rot. Bonds4

About 1-(3-bromophenyl)-3-[4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]urea

1-(3-bromophenyl)-3-[4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]urea (PubChem CID 122193764) has the molecular formula C19H14BrN5OS and a molecular weight of 440.33 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]urea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]urea
PubChem CID122193764
Molecular FormulaC19H14BrN5OS
Molecular Weight440.33 g/mol
Exact Mass439.01
IUPAC Name1-(3-bromophenyl)-3-[4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]urea
SMILESO=C(Nc1ccc(Nc2ncnc3sccc23)cc1)Nc1cccc(Br)c1
InChIInChI=1S/C19H14BrN5OS/c20-12-2-1-3-15(10-12)25-19(26)24-14-6-4-13(5-7-14)23-17-16-8-9-27-18(16)22-11-21-17/h1-11H,(H,21,22,23)(H2,24,25,26)
InChIKeyBGHFCXDUPAVIJR-UHFFFAOYSA-N
XLogP5.84
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.33
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]urea?
The IUPAC name of 1-(3-bromophenyl)-3-[4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]urea (CID 122193764) is 1-(3-bromophenyl)-3-[4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]urea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]urea?
The canonical SMILES for 1-(3-bromophenyl)-3-[4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]urea is O=C(Nc1ccc(Nc2ncnc3sccc23)cc1)Nc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-[4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]urea?
The InChIKey is BGHFCXDUPAVIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN5OS/c20-12-2-1-3-15(10-12)25-19(26)24-14-6-4-13(5-7-14)23-17-16-8-9-27-18(16)22-11-21-17/h1-11H,(H,21,22,23)(H2,24,25,26).
What are the key properties of 1-(3-bromophenyl)-3-[4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]urea?
1-(3-bromophenyl)-3-[4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]urea has a molecular weight of 440.33 g/mol, XLogP of 5.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]urea is sourced from PubChem (CID 122193764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).