1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-3-(thian-3-yl)urea

C13H19N3OS2 — CID 71978881

IUPAC1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-3-(thian-3-yl)urea
SMILESO=C(NCc1csc(C2CC2)n1)NC1CCCSC1
InChIInChI=1S/C13H19N3OS2/c17-13(16-10-2-1-5-18-7-10)14-6-11-8-19-12(15-11)9-3-4-9/h8-10H,1-7H2,(H2,14,16,17)
InChIKeyXZECIIHIXRIOMA-UHFFFAOYSA-N
MW297.45 g/mol
LogP2.72
Rot. Bonds4

About 1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-3-(thian-3-yl)urea

1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-3-(thian-3-yl)urea (PubChem CID 71978881) has the molecular formula C13H19N3OS2 and a molecular weight of 297.45 g/mol. Its IUPAC name is 1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-3-(thian-3-yl)urea.

Molecular Properties

Compound Name1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-3-(thian-3-yl)urea
PubChem CID71978881
Molecular FormulaC13H19N3OS2
Molecular Weight297.45 g/mol
Exact Mass297.10
IUPAC Name1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-3-(thian-3-yl)urea
SMILESO=C(NCc1csc(C2CC2)n1)NC1CCCSC1
InChIInChI=1S/C13H19N3OS2/c17-13(16-10-2-1-5-18-7-10)14-6-11-8-19-12(15-11)9-3-4-9/h8-10H,1-7H2,(H2,14,16,17)
InChIKeyXZECIIHIXRIOMA-UHFFFAOYSA-N
XLogP2.72
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-3-(thian-3-yl)urea?
The IUPAC name of 1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-3-(thian-3-yl)urea (CID 71978881) is 1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-3-(thian-3-yl)urea.
What is the SMILES notation for 1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-3-(thian-3-yl)urea?
The canonical SMILES for 1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-3-(thian-3-yl)urea is O=C(NCc1csc(C2CC2)n1)NC1CCCSC1.
What is the InChIKey of 1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-3-(thian-3-yl)urea?
The InChIKey is XZECIIHIXRIOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS2/c17-13(16-10-2-1-5-18-7-10)14-6-11-8-19-12(15-11)9-3-4-9/h8-10H,1-7H2,(H2,14,16,17).
What are the key properties of 1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-3-(thian-3-yl)urea?
1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-3-(thian-3-yl)urea has a molecular weight of 297.45 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-3-(thian-3-yl)urea is sourced from PubChem (CID 71978881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).