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

C18H15ClN6OS2 — CID 156579181

IUPAC1-(3-chlorophenyl)-1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea
SMILESNC(=O)N(c1cccc(Cl)c1)c1ncc(CCNc2ncnc3ccsc23)s1
InChIInChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)25(17(20)26)18-22-9-13(28-18)4-6-21-16-15-14(5-7-27-15)23-10-24-16/h1-3,5,7-10H,4,6H2,(H2,20,26)(H,21,23,24)
InChIKeyKJYUMGGPDXMOSG-UHFFFAOYSA-N
MW430.95 g/mol
LogP4.67
Rot. Bonds6

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

1-(3-chlorophenyl)-1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea (PubChem CID 156579181) has the molecular formula C18H15ClN6OS2 and a molecular weight of 430.95 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea
PubChem CID156579181
Molecular FormulaC18H15ClN6OS2
Molecular Weight430.95 g/mol
Exact Mass430.04
IUPAC Name1-(3-chlorophenyl)-1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea
SMILESNC(=O)N(c1cccc(Cl)c1)c1ncc(CCNc2ncnc3ccsc23)s1
InChIInChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)25(17(20)26)18-22-9-13(28-18)4-6-21-16-15-14(5-7-27-15)23-10-24-16/h1-3,5,7-10H,4,6H2,(H2,20,26)(H,21,23,24)
InChIKeyKJYUMGGPDXMOSG-UHFFFAOYSA-N
XLogP4.67
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.95
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(3-chlorophenyl)-1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea (CID 156579181) is 1-(3-chlorophenyl)-1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea is NC(=O)N(c1cccc(Cl)c1)c1ncc(CCNc2ncnc3ccsc23)s1.
What is the InChIKey of 1-(3-chlorophenyl)-1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?
The InChIKey is KJYUMGGPDXMOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)25(17(20)26)18-22-9-13(28-18)4-6-21-16-15-14(5-7-27-15)23-10-24-16/h1-3,5,7-10H,4,6H2,(H2,20,26)(H,21,23,24).
What are the key properties of 1-(3-chlorophenyl)-1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?
1-(3-chlorophenyl)-1-[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 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 156579181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).