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

C18H15ClN6OS2 — CID 25138113

IUPAC1-(4-chlorophenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIInChI=1S/C18H15ClN6OS2/c19-11-1-3-12(4-2-11)24-17(26)25-18-21-9-13(28-18)5-7-20-16-15-14(6-8-27-15)22-10-23-16/h1-4,6,8-10H,5,7H2,(H,20,22,23)(H2,21,24,25,26)
InChIKeyJCNDTXGQVVASDF-UHFFFAOYSA-N
MW430.95 g/mol
LogP5.10
Rot. Bonds6

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

1-(4-chlorophenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea (PubChem CID 25138113) has the molecular formula C18H15ClN6OS2 and a molecular weight of 430.95 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea
PubChem CID25138113
Molecular FormulaC18H15ClN6OS2
Molecular Weight430.95 g/mol
Exact Mass430.04
IUPAC Name1-(4-chlorophenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIInChI=1S/C18H15ClN6OS2/c19-11-1-3-12(4-2-11)24-17(26)25-18-21-9-13(28-18)5-7-20-16-15-14(6-8-27-15)22-10-23-16/h1-4,6,8-10H,5,7H2,(H,20,22,23)(H2,21,24,25,26)
InChIKeyJCNDTXGQVVASDF-UHFFFAOYSA-N
XLogP5.10
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.95
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea (CID 25138113) is 1-(4-chlorophenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea is O=C(Nc1ccc(Cl)cc1)Nc1ncc(CCNc2ncnc3ccsc23)s1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?
The InChIKey is JCNDTXGQVVASDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6OS2/c19-11-1-3-12(4-2-11)24-17(26)25-18-21-9-13(28-18)5-7-20-16-15-14(6-8-27-15)22-10-23-16/h1-4,6,8-10H,5,7H2,(H,20,22,23)(H2,21,24,25,26).
What are the key properties of 1-(4-chlorophenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?
1-(4-chlorophenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea has a molecular weight of 430.95 g/mol, XLogP of 5.10, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 25138113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).