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

C18H17F3N6OS2 — CID 141153218

IUPAC1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)penta-2,4-dienyl]urea
SMILESC=CC(=CCNC(=O)Nc1ncc(CCNc2ncnc3ccsc23)s1)C(F)(F)F
InChIInChI=1S/C18H17F3N6OS2/c1-2-11(18(19,20)21)3-6-23-16(28)27-17-24-9-12(30-17)4-7-22-15-14-13(5-8-29-14)25-10-26-15/h2-3,5,8-10H,1,4,6-7H2,(H,22,25,26)(H2,23,24,27,28)
InChIKeyDBBBPJYPNYXGHY-UHFFFAOYSA-N
MW454.50 g/mol
LogP4.60
Rot. Bonds8

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

1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)penta-2,4-dienyl]urea (PubChem CID 141153218) has the molecular formula C18H17F3N6OS2 and a molecular weight of 454.50 g/mol. Its IUPAC name is 1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)penta-2,4-dienyl]urea.

Molecular Properties

Compound Name1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)penta-2,4-dienyl]urea
PubChem CID141153218
Molecular FormulaC18H17F3N6OS2
Molecular Weight454.50 g/mol
Exact Mass454.09
IUPAC Name1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)penta-2,4-dienyl]urea
SMILESC=CC(=CCNC(=O)Nc1ncc(CCNc2ncnc3ccsc23)s1)C(F)(F)F
InChIInChI=1S/C18H17F3N6OS2/c1-2-11(18(19,20)21)3-6-23-16(28)27-17-24-9-12(30-17)4-7-22-15-14-13(5-8-29-14)25-10-26-15/h2-3,5,8-10H,1,4,6-7H2,(H,22,25,26)(H2,23,24,27,28)
InChIKeyDBBBPJYPNYXGHY-UHFFFAOYSA-N
XLogP4.60
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)penta-2,4-dienyl]urea?
The IUPAC name of 1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)penta-2,4-dienyl]urea (CID 141153218) is 1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)penta-2,4-dienyl]urea.
What is the SMILES notation for 1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)penta-2,4-dienyl]urea?
The canonical SMILES for 1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)penta-2,4-dienyl]urea is C=CC(=CCNC(=O)Nc1ncc(CCNc2ncnc3ccsc23)s1)C(F)(F)F.
What is the InChIKey of 1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)penta-2,4-dienyl]urea?
The InChIKey is DBBBPJYPNYXGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6OS2/c1-2-11(18(19,20)21)3-6-23-16(28)27-17-24-9-12(30-17)4-7-22-15-14-13(5-8-29-14)25-10-26-15/h2-3,5,8-10H,1,4,6-7H2,(H,22,25,26)(H2,23,24,27,28).
What are the key properties of 1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)penta-2,4-dienyl]urea?
1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)penta-2,4-dienyl]urea has a molecular weight of 454.50 g/mol, XLogP of 4.60, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)penta-2,4-dienyl]urea is sourced from PubChem (CID 141153218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).